PHONON DISPERSIONS OF SILICON AND GERMANIUM FROM 1ST-PRINCIPLES CALCULATIONS

Citation:
Wei, SQ, Chou MY.  1994.  PHONON DISPERSIONS OF SILICON AND GERMANIUM FROM 1ST-PRINCIPLES CALCULATIONS, Jul. Physical Review B. 50:2221-2226., Number 4

Abstract:

We present the calculation of the full phonon spectrum for silicon and germanium with the pseudopotential method and the local-density approximation without using linear-response theory. The interplanar-force constants for three high-symmetry orientations [(100), (110), and (111)] are evaluated by supercell calculations using the Hellmann-Feynman theorem. By considering the symmetry of the crystal, three-dimensional interatomic-force-constant matrices are determined by a least-squares fit. Interactions up to the eighth nearest neighbors are included. The dynamical matrix, which is the Fourier transform of the force constant matrix, is hence constructed and diagonalized for any arbitrary wave vector in the Brillouin zone, yielding the phonon dispersion. In this paper we will present the calculation details and discuss various aspects of convergence. Phonon dispersions of Si and Ge calculated are in excellent agreement with experiments.

Notes:

ISI Document Delivery No.: PA187Times Cited: 28Cited Reference Count: 27Cited References: WEI SQ, 1992, PHYS REV B, V46, P12411, DOI 10.1103/PhysRevB.46.12411 WEI SQ, 1992, PHYS REV LETT, V69, P2799, DOI 10.1103/PhysRevLett.69.2799 QUONG AA, 1992, PHYS REV B, V46, P10734, DOI 10.1103/PhysRevB.46.10734 GIANNOZZI P, 1991, PHYS REV B, V43, P7231, DOI 10.1103/PhysRevB.43.7231 BARONI S, 1990, PHYS REV LETT, V65, P84, DOI 10.1103/PhysRevLett.65.84 FASCOLINO A, 1990, PHYS REV B, V41, P8302 TROULLIER N, 1990, PHYS REV B, V43, P1993 MAZUR A, 1989, PHYS REV B, V39, P5261, DOI 10.1103/PhysRevB.39.5261 SRIVASTAVA GP, 1988, J PHYS C SOLID STATE, V21, P5087, DOI 10.1088/0022-3719/21/29/007 BARONI S, 1987, PHYS REV LETT, V58, P1861, DOI 10.1103/PhysRevLett.58.1861 DEVREESE JT, 1985, ELECTRONIC STRUCTURE KUNC K, 1985, PHYS REV B, V32, P2010, DOI 10.1103/PhysRevB.32.2010 BRUESCH P, 1982, PHONON THEORY EXPT KUNC K, 1982, PHYS REV LETT, V48, P406, DOI 10.1103/PhysRevLett.48.406 YIN MT, 1982, PHYS REV B, V25, P4317, DOI 10.1103/PhysRevB.25.4317 PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566 YIN MT, 1980, PHYS REV LETT, V45, P1004, DOI 10.1103/PhysRevLett.45.1004 IHM J, 1979, J PHYS C SOLID STATE, V12, P4409, DOI 10.1088/0022-3719/12/21/009 ASHCROFT NW, 1976, SOLID STATE PHYS, P421 SHAM LJ, 1974, DYNAMICAL PROPERTIES, P301 SINHA SK, 1973, CRC CRIT R SOLID ST, V3, P273 NILSSON G, 1972, PHYS REV B, V6, P3777, DOI 10.1103/PhysRevB.6.3777 SLATER JC, 1972, J CHEM PHYS, V57, P2389, DOI 10.1063/1.1678599 DOLLING G, 1963, INELASTIC SCATTERING, V2, P37 HERMAN F, 1959, J PHYS CHEM SOLIDS, V8, P405, DOI 10.1016/0022-3697(59)90376-2 Feynman RP, 1939, PHYS REV, V56, P340, DOI 10.1103/PhysRev.56.340WEI, SQ CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK

Website