Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure

Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density app...
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Gespeichert in:

Autor*in:	Maurya, Dinesh Kumar [verfasserIn] Saini, Sapan Mohan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	Optical Conductivity Magnetocaloric Effect Magnetic Entropy Change Electronic Specific Heat Optical Conductivity Spectrum

Übergeordnetes Werk:	Enthalten in: Journal of materials science - Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966, 51(2015), 2 vom: 15. Sept., Seite 868-875
Übergeordnetes Werk:	volume:51 ; year:2015 ; number:2 ; day:15 ; month:09 ; pages:868-875

Links:	Volltext

DOI / URN:	10.1007/s10853-015-9411-4

Katalog-ID:	SPR013913603

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245	1	0	\|a Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
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520			\|a Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions.
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allfields	10.1007/s10853-015-9411-4 doi (DE-627)SPR013913603 (SPR)s10853-015-9411-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Maurya, Dinesh Kumar verfasserin aut Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213 Saini, Sapan Mohan verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 51(2015), 2 vom: 15. Sept., Seite 868-875 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:51 year:2015 number:2 day:15 month:09 pages:868-875 https://dx.doi.org/10.1007/s10853-015-9411-4 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 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_2056 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 51.00 ASE AR 51 2015 2 15 09 868-875
spelling	10.1007/s10853-015-9411-4 doi (DE-627)SPR013913603 (SPR)s10853-015-9411-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Maurya, Dinesh Kumar verfasserin aut Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213 Saini, Sapan Mohan verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 51(2015), 2 vom: 15. Sept., Seite 868-875 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:51 year:2015 number:2 day:15 month:09 pages:868-875 https://dx.doi.org/10.1007/s10853-015-9411-4 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 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_2056 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 51.00 ASE AR 51 2015 2 15 09 868-875
allfields_unstemmed	10.1007/s10853-015-9411-4 doi (DE-627)SPR013913603 (SPR)s10853-015-9411-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Maurya, Dinesh Kumar verfasserin aut Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213 Saini, Sapan Mohan verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 51(2015), 2 vom: 15. Sept., Seite 868-875 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:51 year:2015 number:2 day:15 month:09 pages:868-875 https://dx.doi.org/10.1007/s10853-015-9411-4 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 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_2056 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 51.00 ASE AR 51 2015 2 15 09 868-875
allfieldsGer	10.1007/s10853-015-9411-4 doi (DE-627)SPR013913603 (SPR)s10853-015-9411-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Maurya, Dinesh Kumar verfasserin aut Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213 Saini, Sapan Mohan verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 51(2015), 2 vom: 15. Sept., Seite 868-875 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:51 year:2015 number:2 day:15 month:09 pages:868-875 https://dx.doi.org/10.1007/s10853-015-9411-4 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 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_2056 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 51.00 ASE AR 51 2015 2 15 09 868-875
allfieldsSound	10.1007/s10853-015-9411-4 doi (DE-627)SPR013913603 (SPR)s10853-015-9411-4-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Maurya, Dinesh Kumar verfasserin aut Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions. Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213 Saini, Sapan Mohan verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 51(2015), 2 vom: 15. Sept., Seite 868-875 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:51 year:2015 number:2 day:15 month:09 pages:868-875 https://dx.doi.org/10.1007/s10853-015-9411-4 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_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 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_2056 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 51.00 ASE AR 51 2015 2 15 09 868-875
language	English
source	Enthalten in Journal of materials science 51(2015), 2 vom: 15. Sept., Seite 868-875 volume:51 year:2015 number:2 day:15 month:09 pages:868-875
sourceStr	Enthalten in Journal of materials science 51(2015), 2 vom: 15. Sept., Seite 868-875 volume:51 year:2015 number:2 day:15 month:09 pages:868-875
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Optical Conductivity Magnetocaloric Effect Magnetic Entropy Change Electronic Specific Heat Optical Conductivity Spectrum
dewey-raw	670
isfreeaccess_bool	false
container_title	Journal of materials science
authorswithroles_txt_mv	Maurya, Dinesh Kumar @@aut@@ Saini, Sapan Mohan @@aut@@
publishDateDaySort_date	2015-09-15T00:00:00Z
hierarchy_top_id	315293969
dewey-sort	3670
id	SPR013913603
language_de	englisch
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author	Maurya, Dinesh Kumar
spellingShingle	Maurya, Dinesh Kumar ddc 670 bkl 51.00 misc Optical Conductivity misc Magnetocaloric Effect misc Magnetic Entropy Change misc Electronic Specific Heat misc Optical Conductivity Spectrum Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
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topic_title	670 ASE 51.00 bkl Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure Optical Conductivity (dpeaa)DE-He213 Magnetocaloric Effect (dpeaa)DE-He213 Magnetic Entropy Change (dpeaa)DE-He213 Electronic Specific Heat (dpeaa)DE-He213 Optical Conductivity Spectrum (dpeaa)DE-He213
topic	ddc 670 bkl 51.00 misc Optical Conductivity misc Magnetocaloric Effect misc Magnetic Entropy Change misc Electronic Specific Heat misc Optical Conductivity Spectrum
topic_unstemmed	ddc 670 bkl 51.00 misc Optical Conductivity misc Magnetocaloric Effect misc Magnetic Entropy Change misc Electronic Specific Heat misc Optical Conductivity Spectrum
topic_browse	ddc 670 bkl 51.00 misc Optical Conductivity misc Magnetocaloric Effect misc Magnetic Entropy Change misc Electronic Specific Heat misc Optical Conductivity Spectrum
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title	Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
ctrlnum	(DE-627)SPR013913603 (SPR)s10853-015-9411-4-e
title_full	Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
author_sort	Maurya, Dinesh Kumar
journal	Journal of materials science
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author_browse	Maurya, Dinesh Kumar Saini, Sapan Mohan
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author-letter	Maurya, Dinesh Kumar
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title_sort	structural, electronic and optical properties of $ yni_{4} $si-type $ rni_{4} $si compounds (r = la and gd): a new orthorhombic derivative of $ cacu_{5} $ structure
title_auth	Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
abstract	Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions.
abstractGer	Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions.
abstract_unstemmed	Abstract The structural, electronic and optical properties of new $ YNi_{4} $Si-type $ RNi_{4} $Si (R = La and Gd) compounds are studied using full-potential augmented plane-wave method. To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. Our calculated optical conductivity compares well with the experimental data and the results are analysed in the light of band-to-band transitions.
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title_short	Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure
url	https://dx.doi.org/10.1007/s10853-015-9411-4
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doi_str	10.1007/s10853-015-9411-4
up_date	2024-07-03T22:58:44.871Z
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To account better for the on-site f electron correlation, we adopted the Coulomb-corrected local spin density approximation (LSDA + U) exchange–correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of $ LaNi_{4} $Si and $ GdNi_{4} $Si compounds demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from −5.0 eV to the Fermi level which is consistent with experiment and previously reported result by Kowalczyk et al. (J Magn Magn Mater 305:348–351, 2006), having hexagonal $ CaCu_{5} $ structure. 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Structural, electronic and optical properties of $ YNi_{4} $Si-type $ RNi_{4} $Si compounds (R = La and Gd): a new orthorhombic derivative of $ CaCu_{5} $ structure

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