[1] C A Dimitriadis, J H Werner, S Logothetidis, et al.. Electronic properties of semiconducting FeSi2 films[J]. J Appl Phys, 1990, 68(4): 1726-1734.
[2] T Suemasu, Y Negishi, K Takakura, et al.. Influence of Si growth temperature for embedding β-FeSi2 and resultant strain in β-FeSi2 on light emission from p-Si/β-FeSi2 particles/n-Si light-emitting diodes[J]. Appl Phys Lett, 2001, 79(12): 1804-1806.
[3] D Panknin, E Wieser, W Skorupa, et al.. Buried (Fe1-xCox) Si2 layers with variable band gap formed by ion beam synthesis[J]. Appl Phys A, 1996, 62(2): 155-162.
[4] M Fanciulli, A Zenkevich, G Weyer, et al.. Structural and optical properties of Fe1-xMxSi2 thin films (M=Co,Mn;0≤x≤0.20) [J]. Microelectron Eng, 2001, 55(1): 233-241.
[5] I Nishida. Study of semiconductor-to-metal transition in Mn-doped FeSi2[J]. Phys Rev B, 1973, 7(6): 2710-2713.
[6] Yan Wanjun, Xie Quan. First principle calculation of the electronic structure and optical properties of impurity-doped β-FeSi2 semiconductors[J]. Chinese J Semiconductors, 2008, 29(6): 1141-1146.
[7] J Tani, H Kido. Geometrical and electronic structures of β-FeSi1.875X0.125(X = B, N, Al or P) [J]. Jpn J Appl Phys, 2002, 41(11A): 6426-6429.
[8] Z J Pan, L T Zhang, J S Wu. First-principles study of electronic and geometrical structures of semiconducting β-FeSi2 with doping[J]. Mater Sci Eng B, 2006, 131(1-3): 121-126.
[9] J Tani, H Kido. First principle calculation of the geometrical and electronic structure of impurity-doped β-FeSi2 semiconductors[J]. J Solid State Chem, 2002, 163(1): 248-252.
[10] Yan Wanjun, Zhou Shiyun, Xie Quan, et al.. First principles study of electronic structure and optical properties for Co-doped β-FeSi2[J]. Acta Optica Sinica, 2011, 31(6): 0616003.
[11] K Takakrabe, R Teranishi, J Oinuma, et al.. Electronic properties of β-FeSi2 under pressure[J]. J Phys: Condens Matter, 2002, 14(44): 11007-11010.
[12] K Takakrabe, T Ikai, Y Mori, et al.. Structural study of FeSi2 under pressure[J]. J Appl Phys, 2004, 96(9): 4903-4908.
[13] K Takakrabe, R Teranishi, J Oinuma, et al.. Optical properties of β-FeSi2 under pressure[J]. Phys Rev B, 2002, 65(16): 165215.
[14] K. Takakrabe, R. Teranishi, J. Oinuma, et al.. Optical absorption spectra of β-FeSi2 under pressure[J]. Phys. Stat. Sol. (b), 2001, 223(1): 259-263.
[15] Y Mori, T Ikai, R Teranishi, et al.. Electronic and structural study of β-FeSi2 under high pressure[J]. Phys Stat Sol (b), 2003, 235(2): 302-306.
[16] J Tani, M Takahashi, H Kido. First-principles calculations of the structural and elastic properties of β-FeSi2 at high-pressure[J]. Intermetallics, 2010, 18(6): 1222-1227.
[17] Q Chen, Q Xie, F J Zhao, et al.. First-principles calculations of electronic structure and optical properties of strained Mg2Si[J]. Chin Sci Bull, 2010, 55(21): 2236-2242.
[18] S Y Zhou, Q Xie, W J Yan, et al.. First-principle study on the electronic structure of stressed CrSi2[J]. Sci China Ser G, 2009, 52(1): 76-81.
[19] Li Chunxia, Dang Suihu, Zhang Keyan, et al.. Influence of pressure effect on CdS electronic structure and optical properties[J]. Acta Optica Sinica, 2011, 31(6): 0616004.
[21] Yan Wanjun, Zhou Shiyun, Xie Quan, et al.. Effect of Al doping concentration effect on electronic and optical properties of CrSi2[J]. Acta Optica Sinica, 2012, 32(5): 0516003.
[30] Y Dusausoy, J Protas, R Wandji, et al.. Structure cristalline du disiliciure de fer, FeSi2[J]. Acta Crystallogr, Sect B: Struc Sci, 1971, 27(6): 1209-1218.
[31] M D Segall, P J D Lindan, M Probert, et al.. First-principles simulation: ideas, illustrations and the CASTEP code[J]. J Phys: Condens Matter, 2002, 14(11): 2717-2744.
[32] C G Broyden. The convergence of a class of double-rank minimization algorithms 2. The new algorithm[J]. IMA J Appl Math, 1970, 6(3): 222-231.
[33] R Fletcher. A new approach to variable metric algorithms[J]. The Computer Journal, 1970, 13(3): 317-322.
[34] D Goldfarb. A family of variable metric methods derived by variational means[J]. Math Comp, 1970, 24(109): 23-26.
[35] D F Shannon. Conditioning of quasi-Newton methods for function minimization[J]. Math Comp, 1970, 24(111): 647-656.
[36] J P Perdew, K Burkek, M Ernzerhof. Generalized gradient approximation made simple[J]. Phys Rev Lett, 1996, 77(18): 3865-3868.
[37] D Vanderbilt. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J]. Phys Rev B, 1990, 41(11): 7892-7895.
[38] H J Monkhorst, J D Pack. Special points for Brillouin-zone integrations[J]. Phys Rev B, 1976, 13(12): 5188-5192.
[39] Yan Wanjun, Xie Quan, Zhang Jinmin, et al.. Interband optical transitions in semiconducting iron disilicide β-FeSi2[J]. Chinese J. Semiconductors, 2007, 28(9): 1381-1387.