A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3
A comprehensive study has beencarried out in order to reveal physical properties of antiperovskite compoundGeNCa3 in the cubic structure. This study presents extensiveproperties including mechanical, electronic, vibrational and thermodynamical bymeans of generalised approximation approach within the...
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Sakarya University
2019-08-01
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| Series: | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
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| Online Access: | https://dergipark.org.tr/tr/download/article-file/665555 |
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| author | Selgin Al Ahmet İyigör |
| author_facet | Selgin Al Ahmet İyigör |
| author_sort | Selgin Al |
| collection | DOAJ |
| description | A comprehensive study has beencarried out in order to reveal physical properties of antiperovskite compoundGeNCa3 in the cubic structure. This study presents extensiveproperties including mechanical, electronic, vibrational and thermodynamical bymeans of generalised approximation approach within the density functionaltheory. The equilibrium lattice constant and bulk modulus of the compound areobtained via energy-volume data. The mechanical stability evaluation isconducted based on Born’s criteria using elastic constants. Subsequently,electronic band structures and partial and total densities of states are computedfor antiperovskite GeNCa3. The electronic band structure of thecompound reveals a metallic character with highest contribution to theconductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtainedby employing the linear response technique. The results indicate a dynamicallystable compound. Finally, thermodynamic properties such as entropy and specificheat value and the results are presented. |
| format | Article |
| id | doaj-art-bcc1373310cd4d0db802b3026dd5d2ab |
| institution | Kabale University |
| issn | 2147-835X |
| language | English |
| publishDate | 2019-08-01 |
| publisher | Sakarya University |
| record_format | Article |
| series | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
| spelling | doaj-art-bcc1373310cd4d0db802b3026dd5d2ab2024-12-23T08:03:51ZengSakarya UniversitySakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi2147-835X2019-08-0123470070610.16984/saufenbilder.48946728A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3Selgin Al0https://orcid.org/0000-0003-2496-1300Ahmet İyigör1https://orcid.org/0000-0002-5996-6286KIRŞEHİR AHİ EVRAN ÜNİVERSİTESİKIRŞEHİR AHİ EVRAN ÜNİVERSİTESİA comprehensive study has beencarried out in order to reveal physical properties of antiperovskite compoundGeNCa3 in the cubic structure. This study presents extensiveproperties including mechanical, electronic, vibrational and thermodynamical bymeans of generalised approximation approach within the density functionaltheory. The equilibrium lattice constant and bulk modulus of the compound areobtained via energy-volume data. The mechanical stability evaluation isconducted based on Born’s criteria using elastic constants. Subsequently,electronic band structures and partial and total densities of states are computedfor antiperovskite GeNCa3. The electronic band structure of thecompound reveals a metallic character with highest contribution to theconductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtainedby employing the linear response technique. The results indicate a dynamicallystable compound. Finally, thermodynamic properties such as entropy and specificheat value and the results are presented.https://dergipark.org.tr/tr/download/article-file/665555first principle calculationsantiperovkitesphononelastic constants |
| spellingShingle | Selgin Al Ahmet İyigör A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi first principle calculations antiperovkites phonon elastic constants |
| title | A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 |
| title_full | A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 |
| title_fullStr | A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 |
| title_full_unstemmed | A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 |
| title_short | A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3 |
| title_sort | comprehensive study on physical properties of antiperovskite genca3 |
| topic | first principle calculations antiperovkites phonon elastic constants |
| url | https://dergipark.org.tr/tr/download/article-file/665555 |
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