@article {1382,
	title = {PHONON DISPERSIONS OF SILICON AND GERMANIUM FROM 1ST-PRINCIPLES CALCULATIONS},
	journal = {Physical Review B},
	volume = {50},
	number = {4},
	year = {1994},
	note = {<p>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</p>
},
	month = {Jul},
	pages = {2221-2226},
	type = {Article},
	abstract = {<p>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.</p>
},
	keywords = {ABINITIO CALCULATION, FORCE-CONSTANTS, LATTICE-DYNAMICS, SI, SOLIDS},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1994PA18700023},
	author = {Wei, S. Q. and Chou, M. Y.}
}
