Elasticity of hexagonal BeO
We study the elastic properties, electronic structure, and equation of state of BeO using a first-principles pseudopotential method within the gradient-corrected approximation of the density functional theory. Comparison of the calculated and experimental properties of BeO shows good agreement for a...
| Asıl Yazarlar: | , |
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| Materyal Türü: | Journal article |
| Dil: | English |
| Baskı/Yayın Bilgisi: |
IOP
2001
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| _version_ | 1826306581857304576 |
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| author | Milman, V Warren, M |
| author_facet | Milman, V Warren, M |
| author_sort | Milman, V |
| collection | OXFORD |
| description | We study the elastic properties, electronic structure, and equation of state of BeO using a first-principles pseudopotential method within the gradient-corrected approximation of the density functional theory. Comparison of the calculated and experimental properties of BeO shows good agreement for all the properties studied here: ground-state structure, linear and bulk compressibilities, and elastic moduli. Calculations are also performed with the local density approximation and the differences in elastic properties are interpreted in terms of a uniform compression. Analysis of the pressure effect on the lattice parameters and on the atomic coordinates shows that the structure changes are close to isotropic from zero to 100 GPa. |
| first_indexed | 2024-03-07T06:50:07Z |
| format | Journal article |
| id | oxford-uuid:fc449212-958c-4f4c-b7a6-83351adf58c5 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:50:07Z |
| publishDate | 2001 |
| publisher | IOP |
| record_format | dspace |
| spelling | oxford-uuid:fc449212-958c-4f4c-b7a6-83351adf58c52022-03-27T13:19:34ZElasticity of hexagonal BeOJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:fc449212-958c-4f4c-b7a6-83351adf58c5EnglishSymplectic Elements at OxfordIOP2001Milman, VWarren, MWe study the elastic properties, electronic structure, and equation of state of BeO using a first-principles pseudopotential method within the gradient-corrected approximation of the density functional theory. Comparison of the calculated and experimental properties of BeO shows good agreement for all the properties studied here: ground-state structure, linear and bulk compressibilities, and elastic moduli. Calculations are also performed with the local density approximation and the differences in elastic properties are interpreted in terms of a uniform compression. Analysis of the pressure effect on the lattice parameters and on the atomic coordinates shows that the structure changes are close to isotropic from zero to 100 GPa. |
| spellingShingle | Milman, V Warren, M Elasticity of hexagonal BeO |
| title | Elasticity of hexagonal BeO |
| title_full | Elasticity of hexagonal BeO |
| title_fullStr | Elasticity of hexagonal BeO |
| title_full_unstemmed | Elasticity of hexagonal BeO |
| title_short | Elasticity of hexagonal BeO |
| title_sort | elasticity of hexagonal beo |
| work_keys_str_mv | AT milmanv elasticityofhexagonalbeo AT warrenm elasticityofhexagonalbeo |