Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations
The elastic properties and plane acoustic velocity of double perovskite Sr2CaMoO6 and Sr2CaWO6 are investigated with the plane wave pseuedopotential method based on the first-principles density functional theory within the local density approximate (LDA) and the generalized gradient approximation (G...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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De Gruyter
2018-12-01
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| Series: | Open Physics |
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| Online Access: | https://doi.org/10.1515/phys-2018-0103 |
| _version_ | 1818689271744167936 |
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| author | Jia Zhenyuan Wang Peida Smith Willie |
| author_facet | Jia Zhenyuan Wang Peida Smith Willie |
| author_sort | Jia Zhenyuan |
| collection | DOAJ |
| description | The elastic properties and plane acoustic velocity of double perovskite Sr2CaMoO6 and Sr2CaWO6 are investigated with the plane wave pseuedopotential method based on the first-principles density functional theory within the local density approximate (LDA) and the generalized gradient approximation (GGA). The calculations indicate that Sr2CaMoO6 and Sr2CaWO6 respectively have the the Mo-O and W-O stable octahedral structure. The bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and Debye temperature were calculated based on the elastic constants. The three dimensional plane acoustic velocities and their projection are in calculated for each direction by solving the Christoffel’s equation systematically based on the theory of acoustic waves in anisotropic solids, the result shows of anisotropy of lattice vibration for Sr2CaMoO6 is stronger than Sr2CaWO6. |
| first_indexed | 2024-12-17T12:07:27Z |
| format | Article |
| id | doaj.art-b4739f81cad746098f51ed8ad23b1021 |
| institution | Directory Open Access Journal |
| issn | 2391-5471 |
| language | English |
| last_indexed | 2024-12-17T12:07:27Z |
| publishDate | 2018-12-01 |
| publisher | De Gruyter |
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| series | Open Physics |
| spelling | doaj.art-b4739f81cad746098f51ed8ad23b10212022-12-21T21:49:34ZengDe GruyterOpen Physics2391-54712018-12-0116182683110.1515/phys-2018-0103phys-2018-0103Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculationsJia Zhenyuan0Wang Peida1Smith Willie2Faculty of Materials and Energy, Southwest University, Chongqing400715, ChinaFaculty of Materials and Energy, Southwest University, Chongqing400715, ChinaCollege of Engineering, University of Waterloo, 200 University Ave W, Waterloo, ON N2L 3G1, CanadaThe elastic properties and plane acoustic velocity of double perovskite Sr2CaMoO6 and Sr2CaWO6 are investigated with the plane wave pseuedopotential method based on the first-principles density functional theory within the local density approximate (LDA) and the generalized gradient approximation (GGA). The calculations indicate that Sr2CaMoO6 and Sr2CaWO6 respectively have the the Mo-O and W-O stable octahedral structure. The bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and Debye temperature were calculated based on the elastic constants. The three dimensional plane acoustic velocities and their projection are in calculated for each direction by solving the Christoffel’s equation systematically based on the theory of acoustic waves in anisotropic solids, the result shows of anisotropy of lattice vibration for Sr2CaMoO6 is stronger than Sr2CaWO6.https://doi.org/10.1515/phys-2018-0103sr2camoo6sr2cawo6elastic propertiesplane acoustic velocitiesthe first principles61.50.ah61.50.ks87.19.rd66.20.cy61.43.bn |
| spellingShingle | Jia Zhenyuan Wang Peida Smith Willie Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations Open Physics sr2camoo6 sr2cawo6 elastic properties plane acoustic velocities the first principles 61.50.ah 61.50.ks 87.19.rd 66.20.cy 61.43.bn |
| title | Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations |
| title_full | Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations |
| title_fullStr | Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations |
| title_full_unstemmed | Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations |
| title_short | Elastic properties and plane acoustic velocity of cubic Sr2CaMoO6 and Sr2CaWO6 from first-principles calculations |
| title_sort | elastic properties and plane acoustic velocity of cubic sr2camoo6 and sr2cawo6 from first principles calculations |
| topic | sr2camoo6 sr2cawo6 elastic properties plane acoustic velocities the first principles 61.50.ah 61.50.ks 87.19.rd 66.20.cy 61.43.bn |
| url | https://doi.org/10.1515/phys-2018-0103 |
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