First-principles study of the cubic perovskites BiMO3 (M=Al, Ga, In, and Sc)
نویسندگان
چکیده
Hai Wang,1 Biao Wang,1,2 Qingkun Li,1 Zhenye Zhu,1 Rui Wang,3 and C. H. Woo4 1School of Astronautics, Harbin Institute of Technology, Harbin 150001, China 2School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China 3Department of Applied Chemistry, Harbin Institute of Technology, Harbin 150001, China 4Department of Electronic and Information Engineering, The Hong Kong Polytechnic University, Hong Kong SAR, China Received 12 September 2006; revised manuscript received 25 March 2007; published 15 June 2007
منابع مشابه
First Principle Study of MC (M= Al, Ga, and In) at Equilibrium and under Negative Stress
The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...
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تاریخ انتشار 2007