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We calculated the band structure, density of states and optical properties of semiconductor material Ru2Si3 epitaxial-grown on Ru2Si3 （100）//Si（001） with Ru2Si3［010］//Si［110］ by using the pseudo-potential plane wave method based on first principles methods. As shown by the calculated results, orthorhombic Ru2Si3 is not only a direct semiconductor with the band gap of 0773 eV, but also in stable condition when the lattice parameter a is 1093 nm.The valence bands of Ru2Si3 are mainly composed of Ru 4d and the conduction bands are mainly composed of Ru 3d and Si 3p. Its static dielectric function ε1（0） is 1891, the refractive index n0 is 4349
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Keywords:
- epitaxial /
- first-principles /
- electronic structure /
- optical properties
[1] ［1］Borisenko V E （Ed.） 2000 Semiconducting Silicides （Springer，Berlin） Miglio L， d’Heurle F （Eds.） 2000 Silicides:：Fundamentals and Applications （World Scientific,Singapore）
[2] ［2］Lenssen D, Guggi D, Bay H L, Mantl S 2000 Thin Solid Films 368 15
[3] ［3］ Lenssen D，Lenk S， Bay H L， Mantl S 2000 Thin Solid Films 371 66
[4] ［4］ Lenssen D，Carius R，Mesters S， Guggi D 2000 Microelectronic Engineering 50 243
[5] ［5］Shaposhnikov V L，Ivanenko L I，Migas D B 2001 Optical Materials 17 339
[6] ［6］Poutcharovsky D J， Parthe′ E 1974 Acta Crystallogr 30 2692
[7] ［7］Segall M D, Philip Lindan J D, Probert M J 2002 J. Phys: Condense. Matter 14 2717
[8] ［8］ Broyden C G 1970 Journal of the Institute for Mathematics and Applications 6222
[9] ［9］ Fletcher R 1970 Computer Journal 13 317
[10] ］ Goldfarb D 1970 Mathematics of Computation 24 23
[11] ］ Shanno D F 1970 Mathematics of Computation 24 647
[12] ］ Vanderbilt D 1990 Phys. Rev. B 41 7892
[13] ］ Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[14] ］ Henrion W， Rebien M 2000 Thin Solid Films 364 171
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[1] ［1］Borisenko V E （Ed.） 2000 Semiconducting Silicides （Springer，Berlin） Miglio L， d’Heurle F （Eds.） 2000 Silicides:：Fundamentals and Applications （World Scientific,Singapore）
[2] ［2］Lenssen D, Guggi D, Bay H L, Mantl S 2000 Thin Solid Films 368 15
[3] ［3］ Lenssen D，Lenk S， Bay H L， Mantl S 2000 Thin Solid Films 371 66
[4] ［4］ Lenssen D，Carius R，Mesters S， Guggi D 2000 Microelectronic Engineering 50 243
[5] ［5］Shaposhnikov V L，Ivanenko L I，Migas D B 2001 Optical Materials 17 339
[6] ［6］Poutcharovsky D J， Parthe′ E 1974 Acta Crystallogr 30 2692
[7] ［7］Segall M D, Philip Lindan J D, Probert M J 2002 J. Phys: Condense. Matter 14 2717
[8] ［8］ Broyden C G 1970 Journal of the Institute for Mathematics and Applications 6222
[9] ［9］ Fletcher R 1970 Computer Journal 13 317
[10] ］ Goldfarb D 1970 Mathematics of Computation 24 23
[11] ］ Shanno D F 1970 Mathematics of Computation 24 647
[12] ］ Vanderbilt D 1990 Phys. Rev. B 41 7892
[13] ］ Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[14] ］ Henrion W， Rebien M 2000 Thin Solid Films 364 171
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