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
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
关键词 ：
71.15.Ap ,
71.20.-b
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.
Key words ：
71.15.Ap
71.20.-b
出版日期: 2001-10-01
:
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)
引用本文:
HE Guo-Min;LI Shu-Ping;HUANG Mei-Chun. Structural and Electronic Properties of RuSi, RuGe and OsSi
[J]. 中国物理快报, 2001, 18(10): 1389-1391.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2001/V18/I10/1389
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2001, Vol. 18 
