First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure
Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of...
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| Autor*in: |
Zhao, Ying-Qin [verfasserIn] |
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| Format: |
Artikel |
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| Erschienen: |
2016 |
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| Anmerkung: |
©2017 Walter de Gruyter GmbH, Berlin/Boston |
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| Übergeordnetes Werk: |
Enthalten in: Zeitschrift für Naturforschung. A, Physical sciences - De Gruyter, 1947, 72(2016), 1 vom: 10. Nov., Seite 39-49 |
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| Übergeordnetes Werk: |
volume:72 ; year:2016 ; number:1 ; day:10 ; month:11 ; pages:39-49 |
| Links: |
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| DOI / URN: |
10.1515/zna-2016-0320 |
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| Katalog-ID: |
OLC2139125479 |
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| 520 | |a Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. | ||
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| 700 | 1 | |a Cai, Ling-Cang |4 aut | |
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10.1515/zna-2016-0320 doi (DE-627)OLC2139125479 (DE-B1597)zna-2016-0320-p DE-627 ger DE-627 rakwb 530 VZ Zhao, Ying-Qin verfasserin aut First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier ©2017 Walter de Gruyter GmbH, Berlin/Boston Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. Hu, Cui-E. aut Liu, Lei (orcid)0000-0001-7061-8752 aut Cheng, Yan aut Cai, Ling-Cang aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences De Gruyter, 1947 72(2016), 1 vom: 10. Nov., Seite 39-49 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:72 year:2016 number:1 day:10 month:11 pages:39-49 https://doi.org/10.1515/zna-2016-0320 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_59 GBV_ILN_70 GBV_ILN_121 GBV_ILN_267 GBV_ILN_2015 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4046 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4320 AR 72 2016 1 10 11 39-49 |
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10.1515/zna-2016-0320 doi (DE-627)OLC2139125479 (DE-B1597)zna-2016-0320-p DE-627 ger DE-627 rakwb 530 VZ Zhao, Ying-Qin verfasserin aut First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier ©2017 Walter de Gruyter GmbH, Berlin/Boston Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. Hu, Cui-E. aut Liu, Lei (orcid)0000-0001-7061-8752 aut Cheng, Yan aut Cai, Ling-Cang aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences De Gruyter, 1947 72(2016), 1 vom: 10. Nov., Seite 39-49 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:72 year:2016 number:1 day:10 month:11 pages:39-49 https://doi.org/10.1515/zna-2016-0320 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_59 GBV_ILN_70 GBV_ILN_121 GBV_ILN_267 GBV_ILN_2015 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4046 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4320 AR 72 2016 1 10 11 39-49 |
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10.1515/zna-2016-0320 doi (DE-627)OLC2139125479 (DE-B1597)zna-2016-0320-p DE-627 ger DE-627 rakwb 530 VZ Zhao, Ying-Qin verfasserin aut First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier ©2017 Walter de Gruyter GmbH, Berlin/Boston Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. Hu, Cui-E. aut Liu, Lei (orcid)0000-0001-7061-8752 aut Cheng, Yan aut Cai, Ling-Cang aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences De Gruyter, 1947 72(2016), 1 vom: 10. Nov., Seite 39-49 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:72 year:2016 number:1 day:10 month:11 pages:39-49 https://doi.org/10.1515/zna-2016-0320 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_59 GBV_ILN_70 GBV_ILN_121 GBV_ILN_267 GBV_ILN_2015 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4046 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4320 AR 72 2016 1 10 11 39-49 |
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10.1515/zna-2016-0320 doi (DE-627)OLC2139125479 (DE-B1597)zna-2016-0320-p DE-627 ger DE-627 rakwb 530 VZ Zhao, Ying-Qin verfasserin aut First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier ©2017 Walter de Gruyter GmbH, Berlin/Boston Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. Hu, Cui-E. aut Liu, Lei (orcid)0000-0001-7061-8752 aut Cheng, Yan aut Cai, Ling-Cang aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences De Gruyter, 1947 72(2016), 1 vom: 10. Nov., Seite 39-49 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:72 year:2016 number:1 day:10 month:11 pages:39-49 https://doi.org/10.1515/zna-2016-0320 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_59 GBV_ILN_70 GBV_ILN_121 GBV_ILN_267 GBV_ILN_2015 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4046 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4320 AR 72 2016 1 10 11 39-49 |
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10.1515/zna-2016-0320 doi (DE-627)OLC2139125479 (DE-B1597)zna-2016-0320-p DE-627 ger DE-627 rakwb 530 VZ Zhao, Ying-Qin verfasserin aut First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier ©2017 Walter de Gruyter GmbH, Berlin/Boston Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. Hu, Cui-E. aut Liu, Lei (orcid)0000-0001-7061-8752 aut Cheng, Yan aut Cai, Ling-Cang aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences De Gruyter, 1947 72(2016), 1 vom: 10. Nov., Seite 39-49 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:72 year:2016 number:1 day:10 month:11 pages:39-49 https://doi.org/10.1515/zna-2016-0320 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_59 GBV_ILN_70 GBV_ILN_121 GBV_ILN_267 GBV_ILN_2015 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4046 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4320 AR 72 2016 1 10 11 39-49 |
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The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. 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Zhao, Ying-Qin ddc 530 First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure |
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first-principles investigations on structural, elastic, dynamical, and thermal properties of earth-abundant nitride semiconductor $ cazn_{2} $$ n_{2} $ under pressure |
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First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor $ CaZn_{2} $$ N_{2} $ under Pressure |
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Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. ©2017 Walter de Gruyter GmbH, Berlin/Boston |
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Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. ©2017 Walter de Gruyter GmbH, Berlin/Boston |
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Abstract We presented a detailed first-principal calculation to study the structural, elastic, dynamical, and thermal properties of a new synthetic ternary zinc nitride semiconductors $ CaZn_{2} $$ N_{2} $ using the generalised gradient approximation (GGA) method. The obtained lattice parameters of $ CaZn_{2} $$ N_{2} $ at 0 K and 0 GPa are in good agreement with the experimental data and other theoretical findings. The pressure dependences of the elastic constants $ C_{ij} $ together with other derived mechanical properties of $ CaZn_{2} $$ N_{2} $ compound have also been systematically investigated. The results reveal that $ CaZn_{2} $$ N_{2} $ is mechanically stable up to 20 GPa. The calculated the phonon curves and phonon density of states under different pressures indicate that the $ CaZn_{2} $$ N_{2} $ compound maintains its dynamical stability up to 20 GPa. An analysis in terms of the irreducible representations of group theory obtained the optical vibration modes of this system, and we obtained the frequencies of the optical vibrational modes at Г points together with the atoms that contributed to these vibrations of $ CaZn_{2} $$ N_{2} $. Meanwhile, the pressure dependencies of the frequencies Raman-active and IR-active modes at 0–20 GPa have been studied. The quasi-harmonic approximation (QHA) was applied to calculate the thermal properties of $ CaZn_{2} $$ N_{2} $ as functions of pressures and temperatures such as the heat capacity, thermal expansions, the entropy, and Grüneisen parameter γ. ©2017 Walter de Gruyter GmbH, Berlin/Boston |
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