کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1516741 | 1511567 | 2011 | 5 صفحه PDF | دانلود رایگان |
Transition metal based monosilicide compounds (CrSi and RhSi) have been investigated theoretically from ab initio calculations. The structural and electronic band calculations of CrSi and different phases of RhSi crystals show that the metallic property and hypothetically constructed structures of RhSi(Pnma) under different pressures from 0 GPa to 75 GPa show a certain difference only along Γ–ZΓ–Z directions of the high symmetry points of first Brillouin zone. The character of the bands around fermi level was determined by partial density of state calculations.
► Electronic structure of transition metal monosilicides have been calculated.
► CrSi and RhSi has similar structural and electronic properties.
► Increasing pressure effects on the band structure of RhSi.
Journal: Journal of Physics and Chemistry of Solids - Volume 72, Issue 11, November 2011, Pages 1325–1329