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Ab Initio Calculations of Elastic Constants of Li2O under Pressure |
| LI Xiao-Feng1;CHEN Xiang-Rong1,2;JI Guang-Fu3;MENG Chuan-Min3 |
| 1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
3Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 |
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| Cite this article: |
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LI Xiao-Feng, CHEN Xiang-Rong, JI Guang-Fu et al 2006 Chin. Phys. Lett. 23 925-927 |
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Abstract We investigate the equilibrium lattice constant, bulk modulus, elastic constants and Debye temperature of Li2O under pressure by using ab initio unrestricted Hartree--Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The obtained results at zero pressure are well consistent with the available experimental data and other theoretical results. It is found that the elastic constants C11, C12 and C44 and bulk modulus B increase monotonously as pressure increases. Also, the anisotropy will weaken and the Debye temperature will rise with pressure increasing.
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62.20.Dc
71.15.Ap
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Published: 01 April 2006
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| PACS: |
62.20.Dc
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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