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Structural and Electronic Properties of RuSi, RuGe and OsSi
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| HE Guo-Min;LI Shu-Ping;HUANG Mei-Chun |
| Department of Physics, Xiamen University, Xiamen 361005 |
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| Cite this article: |
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HE Guo-Min, LI Shu-Ping, HUANG Mei-Chun 2001 Chin. Phys. Lett. 18 1389-1391 |
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Abstract Structural and electronic properties of RuSi, RuGe and OsSi are investigated by first-principles density-functional calculations based on ultrasoft pseudopotential and generalized gradient approximations for the exchange-correlation functional. The bulk moduli for RuGe and OsSi which have not been available from experiments are predicted to be 2.08 and 2.65 Mbar. Though all these compounds with a B20 structure are semiconductors according to the calculation, their band gaps are overestimated compared to those from experiments by a factor of about two.
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| Keywords:
71.15.Ap
71.20.-b
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Published: 01 October 2001
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| PACS: |
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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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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