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Electronic structure, densities of states and optical properties of orthorhombic OsSi2 was calculated by the first-principle density function theory pseudopotential method. The calculated results show that OsSi2 is an indirect semiconductor with the band gap of 0.813 eV, the valence bands of OsSi2 are mainly composed of Os 5d and Si 3p, the conduction bands are mainly composed of Si 3p, 3s as well as Os 5d . The stastic dielectric function ε1（0） is 15.43, the reflectivity n0 is 3.93. Furthermore, the dielectric functions, refractivity index, reflectivity, absorption, conductivity and loss function of OsSi2 are analyzed in terms of the calculated band structure and densities of states. The results offer theoretical data for the design and application of OsSi2.
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Keywords:
- OsSi2 /
- first-principles /
- electronic structure /
- optical properties
[1] ［1］Filonov A B, Migas D B, Shaposhnikov V L, Dorozhkin N N, Borisenko V E, Lange H 1997 Applied Physics Letters 70 996
[2] ［2］ Migas D B, Leo Miglio, Henrion W, Rebien M, Marabelli F, Cook B A, Shaposhnikov V L, Borisenko V E 2001 Physical Review 64 0752081
[3] ［3］ Benoit Minisini, Jens Roetting, Francois Tsobnang 2008 Comput. Mater. Sci. 70 058
[4] ［4］ Filonov A B, Migas D B, ShaposhnikovV L, Dorozhkin N N, borisenko V E, Heinrich A, Lange H 1999 Physical Review 60 16494
[5] ［5］van Ek J, Turchi P E A, Sterne P A 1996 Physical Review B 54 7897
[6] ［6］ Segall M D, Philip Lindan J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Physical Review: Condense Matter 14 2717
[7] ［7］ Broyden C G 1970 J. Inst. Math. Appl. 6 222［8］ Fletcher R 1970 Computer Journal 13 317
[8] ［9］ Goldfarb D 1970 Math. Comput. 24 23
[9] ］ Shanno D F 1970 Math. Comput. 24 647
[10] ］ Vanderbilt D 1990 Physical Review B 41 7892
[11] ］ Monkhorst H J, Pack J D 1976 Physical Review B 13 5188
[12] ］ Dang S H, Li C X, Han P D 2009 Acta Phys. Sin. 58 6 （in Chinese）［党随虎、 李春霞、 韩培德2009 58 6］
[13] ］ Sheng X C 1992 The Spectrum and Optical Property of Semiconductor （Beijing: Science Press） （in Chinese）［沈学础 1992 半导体光谱和光学性质（第7 版）（北京： 科学出版社）］
[14] ］ Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 10 （in Chinese）［冯晶、 肖冰、 陈敬超 2007 56 10］
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[1] ［1］Filonov A B, Migas D B, Shaposhnikov V L, Dorozhkin N N, Borisenko V E, Lange H 1997 Applied Physics Letters 70 996
[2] ［2］ Migas D B, Leo Miglio, Henrion W, Rebien M, Marabelli F, Cook B A, Shaposhnikov V L, Borisenko V E 2001 Physical Review 64 0752081
[3] ［3］ Benoit Minisini, Jens Roetting, Francois Tsobnang 2008 Comput. Mater. Sci. 70 058
[4] ［4］ Filonov A B, Migas D B, ShaposhnikovV L, Dorozhkin N N, borisenko V E, Heinrich A, Lange H 1999 Physical Review 60 16494
[5] ［5］van Ek J, Turchi P E A, Sterne P A 1996 Physical Review B 54 7897
[6] ［6］ Segall M D, Philip Lindan J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Physical Review: Condense Matter 14 2717
[7] ［7］ Broyden C G 1970 J. Inst. Math. Appl. 6 222［8］ Fletcher R 1970 Computer Journal 13 317
[8] ［9］ Goldfarb D 1970 Math. Comput. 24 23
[9] ］ Shanno D F 1970 Math. Comput. 24 647
[10] ］ Vanderbilt D 1990 Physical Review B 41 7892
[11] ］ Monkhorst H J, Pack J D 1976 Physical Review B 13 5188
[12] ］ Dang S H, Li C X, Han P D 2009 Acta Phys. Sin. 58 6 （in Chinese）［党随虎、 李春霞、 韩培德2009 58 6］
[13] ］ Sheng X C 1992 The Spectrum and Optical Property of Semiconductor （Beijing: Science Press） （in Chinese）［沈学础 1992 半导体光谱和光学性质（第7 版）（北京： 科学出版社）］
[14] ］ Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 10 （in Chinese）［冯晶、 肖冰、 陈敬超 2007 56 10］
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