Chin. Phys. Lett.  2001, Vol. 18 Issue (10): 1389-1391    DOI:
Original Articles |
Structural and Electronic Properties of RuSi, RuGe and OsSi
HE Guo-Min;LI Shu-Ping;HUANG Mei-Chun
Department of Physics, Xiamen University, Xiamen 361005
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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.
Keywords: 71.15.Ap      71.20.-b     
Published: 01 October 2001
PACS:  71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
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https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2001/V18/I10/01389
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