Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra)
Abstract Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based XNPO3 (X = Na, Cs, Ca, Ra) perovskites by first principles calculations. The structural optimization, tolerance factor criteria depicts...
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| Format: | Article |
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Nature Portfolio
2024-04-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-024-57341-2 |
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| author | Sakshi Gautam Dinesh C. Gupta |
| author_facet | Sakshi Gautam Dinesh C. Gupta |
| author_sort | Sakshi Gautam |
| collection | DOAJ |
| description | Abstract Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based XNPO3 (X = Na, Cs, Ca, Ra) perovskites by first principles calculations. The structural optimization, tolerance factor criteria depicts the cubic structural stability of these alloys. Further, the stability of these materials is also determined by the cohesive and formation energy calculations along with mechanical stability criteria. The electronic structure is explored by calculating band structure and density of states which reveal the well-known half-metallic nature of the materials. Further, we have calculated different thermodynamic parameters including specific heat capacity, thermal expansion, Gruneisen parameter and their variation with temperature and pressure. The thermoelectric effectiveness of these materials is predicted in terms of Seebeck coefficient, electrical conductivity and power factor. All-inclusive we can say that calculated properties of these half-metallic materials extend their route in spintronics, thermoelectric and radioisotope generators device applications. |
| first_indexed | 2024-04-24T07:17:07Z |
| format | Article |
| id | doaj.art-1f075efeaff541c18c480bf0708ffb6d |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-24T07:17:07Z |
| publishDate | 2024-04-01 |
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| series | Scientific Reports |
| spelling | doaj.art-1f075efeaff541c18c480bf0708ffb6d2024-04-21T11:14:08ZengNature PortfolioScientific Reports2045-23222024-04-0114111810.1038/s41598-024-57341-2Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra)Sakshi Gautam0Dinesh C. Gupta1Condensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityCondensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityAbstract Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based XNPO3 (X = Na, Cs, Ca, Ra) perovskites by first principles calculations. The structural optimization, tolerance factor criteria depicts the cubic structural stability of these alloys. Further, the stability of these materials is also determined by the cohesive and formation energy calculations along with mechanical stability criteria. The electronic structure is explored by calculating band structure and density of states which reveal the well-known half-metallic nature of the materials. Further, we have calculated different thermodynamic parameters including specific heat capacity, thermal expansion, Gruneisen parameter and their variation with temperature and pressure. The thermoelectric effectiveness of these materials is predicted in terms of Seebeck coefficient, electrical conductivity and power factor. All-inclusive we can say that calculated properties of these half-metallic materials extend their route in spintronics, thermoelectric and radioisotope generators device applications.https://doi.org/10.1038/s41598-024-57341-2Mechanical stabilityCohesive energyGruneisen parameterHalf-metallic |
| spellingShingle | Sakshi Gautam Dinesh C. Gupta Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) Scientific Reports Mechanical stability Cohesive energy Gruneisen parameter Half-metallic |
| title | Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) |
| title_full | Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) |
| title_fullStr | Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) |
| title_full_unstemmed | Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) |
| title_short | Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO3 perovskites (X = Na, Cs, Ca, Ra) |
| title_sort | exploring the structural mechanical magneto electronic and thermophysical properties of f electron based xnpo3 perovskites x na cs ca ra |
| topic | Mechanical stability Cohesive energy Gruneisen parameter Half-metallic |
| url | https://doi.org/10.1038/s41598-024-57341-2 |
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