Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure

Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximati...
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Autor*in:	Soleimanpour, Sh [verfasserIn] Kanjouri, F

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2014

Schlagwörter:	Ab initio calculations Elastic properties Optical properties

Anmerkung:	© Indian Association for the Cultivation of Science 2014

Übergeordnetes Werk:	Enthalten in: Indian journal of physics - New Delhi : Springer India, 2009, 89(2014), 7 vom: 12. Dez., Seite 687-697
Übergeordnetes Werk:	volume:89 ; year:2014 ; number:7 ; day:12 ; month:12 ; pages:687-697

Links:	Volltext

DOI / URN:	10.1007/s12648-014-0635-y

Katalog-ID:	SPR026553120

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520			\|a Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV.
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allfields	10.1007/s12648-014-0635-y doi (DE-627)SPR026553120 (SPR)s12648-014-0635-y-e DE-627 ger DE-627 rakwb eng Soleimanpour, Sh verfasserin aut Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Indian Association for the Cultivation of Science 2014 Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Kanjouri, F aut Enthalten in Indian journal of physics New Delhi : Springer India, 2009 89(2014), 7 vom: 12. Dez., Seite 687-697 (DE-627)606030921 (DE-600)2508021-0 0974-9845 nnns volume:89 year:2014 number:7 day:12 month:12 pages:687-697 https://dx.doi.org/10.1007/s12648-014-0635-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 89 2014 7 12 12 687-697
spelling	10.1007/s12648-014-0635-y doi (DE-627)SPR026553120 (SPR)s12648-014-0635-y-e DE-627 ger DE-627 rakwb eng Soleimanpour, Sh verfasserin aut Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Indian Association for the Cultivation of Science 2014 Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Kanjouri, F aut Enthalten in Indian journal of physics New Delhi : Springer India, 2009 89(2014), 7 vom: 12. Dez., Seite 687-697 (DE-627)606030921 (DE-600)2508021-0 0974-9845 nnns volume:89 year:2014 number:7 day:12 month:12 pages:687-697 https://dx.doi.org/10.1007/s12648-014-0635-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 89 2014 7 12 12 687-697
allfields_unstemmed	10.1007/s12648-014-0635-y doi (DE-627)SPR026553120 (SPR)s12648-014-0635-y-e DE-627 ger DE-627 rakwb eng Soleimanpour, Sh verfasserin aut Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Indian Association for the Cultivation of Science 2014 Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Kanjouri, F aut Enthalten in Indian journal of physics New Delhi : Springer India, 2009 89(2014), 7 vom: 12. Dez., Seite 687-697 (DE-627)606030921 (DE-600)2508021-0 0974-9845 nnns volume:89 year:2014 number:7 day:12 month:12 pages:687-697 https://dx.doi.org/10.1007/s12648-014-0635-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 89 2014 7 12 12 687-697
allfieldsGer	10.1007/s12648-014-0635-y doi (DE-627)SPR026553120 (SPR)s12648-014-0635-y-e DE-627 ger DE-627 rakwb eng Soleimanpour, Sh verfasserin aut Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Indian Association for the Cultivation of Science 2014 Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Kanjouri, F aut Enthalten in Indian journal of physics New Delhi : Springer India, 2009 89(2014), 7 vom: 12. Dez., Seite 687-697 (DE-627)606030921 (DE-600)2508021-0 0974-9845 nnns volume:89 year:2014 number:7 day:12 month:12 pages:687-697 https://dx.doi.org/10.1007/s12648-014-0635-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 89 2014 7 12 12 687-697
allfieldsSound	10.1007/s12648-014-0635-y doi (DE-627)SPR026553120 (SPR)s12648-014-0635-y-e DE-627 ger DE-627 rakwb eng Soleimanpour, Sh verfasserin aut Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Indian Association for the Cultivation of Science 2014 Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Kanjouri, F aut Enthalten in Indian journal of physics New Delhi : Springer India, 2009 89(2014), 7 vom: 12. Dez., Seite 687-697 (DE-627)606030921 (DE-600)2508021-0 0974-9845 nnns volume:89 year:2014 number:7 day:12 month:12 pages:687-697 https://dx.doi.org/10.1007/s12648-014-0635-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 89 2014 7 12 12 687-697
language	English
source	Enthalten in Indian journal of physics 89(2014), 7 vom: 12. Dez., Seite 687-697 volume:89 year:2014 number:7 day:12 month:12 pages:687-697
sourceStr	Enthalten in Indian journal of physics 89(2014), 7 vom: 12. Dez., Seite 687-697 volume:89 year:2014 number:7 day:12 month:12 pages:687-697
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Ab initio calculations Elastic properties Optical properties
isfreeaccess_bool	false
container_title	Indian journal of physics
authorswithroles_txt_mv	Soleimanpour, Sh @@aut@@ Kanjouri, F @@aut@@
publishDateDaySort_date	2014-12-12T00:00:00Z
hierarchy_top_id	606030921
id	SPR026553120
language_de	englisch
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author	Soleimanpour, Sh
spellingShingle	Soleimanpour, Sh misc Ab initio calculations misc Elastic properties misc Optical properties Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure
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topic_title	Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure Ab initio calculations (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213
topic	misc Ab initio calculations misc Elastic properties misc Optical properties
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title	Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure
ctrlnum	(DE-627)SPR026553120 (SPR)s12648-014-0635-y-e
title_full	Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure
author_sort	Soleimanpour, Sh
journal	Indian journal of physics
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author_browse	Soleimanpour, Sh Kanjouri, F
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author-letter	Soleimanpour, Sh
doi_str_mv	10.1007/s12648-014-0635-y
title_sort	elastic, electronic and optical properties of the cubic fluoro-perovskite kcaf3 under pressure
title_auth	Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure
abstract	Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. © Indian Association for the Cultivation of Science 2014
abstractGer	Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. © Indian Association for the Cultivation of Science 2014
abstract_unstemmed	Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV. © Indian Association for the Cultivation of Science 2014
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title_short	Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure
url	https://dx.doi.org/10.1007/s12648-014-0635-y
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up_date	2024-07-03T21:28:46.862Z
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fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR026553120</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230401011636.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201007s2014 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s12648-014-0635-y</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR026553120</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s12648-014-0635-y-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Soleimanpour, Sh</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2014</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Indian Association for the Cultivation of Science 2014</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 have been calculated using the full potential linearized augmented plane wave based on density functional theory. Exchange and correlation effects are taken into account by a generalized gradient approximation and an orbital independent modified Becke–Johnson potential coupled with generalized gradient approximation. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. The results are in good agreement with the available theoretical and experimental data. The elastic properties such as elastic constants, shear modulus, Young modulus, Poisson’s ratio, %$B/G%$ ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and specific heat have been calculated. The pressure dependence of the elastic moduli has been also evaluated. Furthermore, elastic anisotropic properties for KCaF3 have been analyzed in the pressure range of 0–40 GPa by calculating directional dependence of the Young’s moduli in the crystal. From calculations of the electronic properties, it is found that the band gap is 10.4 (6.1) eV at the %$R%$–%$\Gamma %$ direction in the Brillouin zone using modified Becke–Johnson potential coupled with generalized gradient approximation (generalized gradient approximation). The variation of the band gap versus pressure is well fitted to a quadratic function. The calculations show that indirect %$R%$–%$\Gamma %$ to direct %$\Gamma %$–%$\Gamma %$ band gap transition occurs at 20 GPa. Moreover, optical properties, such as the dielectric function, refractive index and extinction index, have been calculated for radiation up to 35 eV.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ab initio calculations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Elastic properties</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Optical properties</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Kanjouri, F</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Indian journal of physics</subfield><subfield code="d">New Delhi : Springer India, 2009</subfield><subfield code="g">89(2014), 7 vom: 12. Dez., Seite 687-697</subfield><subfield code="w">(DE-627)606030921</subfield><subfield code="w">(DE-600)2508021-0</subfield><subfield code="x">0974-9845</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:89</subfield><subfield code="g">year:2014</subfield><subfield code="g">number:7</subfield><subfield code="g">day:12</subfield><subfield code="g">month:12</subfield><subfield code="g">pages:687-697</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1007/s12648-014-0635-y</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" 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Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF3 under pressure

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