Weyrich K H. Full-potential linear muffin-tin-orbital method. Phys. Rev. B, 1988, 37: 10269
[2]
Bilz H, Bussmann-Holder A, Jantsch W, et al. Dynamical Properties of Ⅳ-Ⅵ compounds. Berlin: Springer tracts in modern physics. Springer, 1983, 99: 58
[3]
Lefebvre I, Szymanski M A, Olivier-Fourcade J, et al. Electronic structure of tin monochalcogenides from SnO to SnTe. Phys. Rev. B, 1998, 58: 1896
[4]
Hellwege K H, Madelund O. Numerical Data and Functional Relationships in Science and Technology. Landolt-Brnstein, New Series, Subvol f. Berlin: Springer, 1983, 17: 128
[5]
Perdew John P, Chevary J A, Vosko S H, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 1992, 46: 6671
[6]
See ref.[15],388
[7]
Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 1992, 64: 1045
[8]
HUANG Mei-Chun. Recent developments in density functional theory. Progress in physics (黄美纯.密度泛函理论的若干进展.物理学进展),2000, 20(3): 199
[9]
Krogh Andersen O. Linear methods in band theory. Phys. Rev. B, 1975, 12: 3060
[10]
Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, et al. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys., 2001, 73: 515
[11]
LIU Ping, XU Wen-Lan, LU Wei. The lattice dynamics of the ferroelectric semiconductors SnTe. J. Infrared Millim. Waves(刘平,徐文兰,陆卫.铁电半导体SnTe的晶格动力学.红外与毫米波学报),2000, 19: 74
[12]
Hohenberg P, Konhn W. Inhomogeneous Electron Gas. Phys. Rev., 1964, 136: B864
[13]
Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects. Phys. Rev., 1965, 140: A1133
[14]
Jones R O, Gunnarsson O. The density functional formalism, its applications and prospects. Rev. Mod. Phys., 1989, 61: 689
[15]
Fouldes W M C, Mitas L, Needs R J, et al. Quantum monte carlo simulations of solids. Rev. Mod. Phys., 2001, 73: 33
[16]
Savrasov S Yu, Savrasov D Yu. Full-potential linear-muffin-tin-orbital method for calculating total energies and forces. Phys. Rev. B, 1992, 46: 12181
[17]
Savrasov S Y. Linear-response theory and lattice dynamics: A muffin-tin-orbital approach. Phys. Rev. B, 1996, 54: 16470
[18]
SONG Bin, CAO Pei-Lin. Full-potential linear-muffin-tin-orbital molecular-dynamics method and its application. Progess in physics(宋斌,曹培林.全势能线性Muffin-Tin轨道组合分子动力学方法及其在半导体团簇结构计算中的应用.物理学进展),2000, 20(3): 276
