Microscopic theory of the phase transformation and lattice dynamics of Si

Journal Article · Mon Sep 22 04:00:00 EDT 1980 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.45.1004· OSTI ID:6813458

Yin, M T; Cohen, M L

An ab initio calculation fof the solid-solid phase transformation, static structural properties, and the lattice dynamics of Si is presented. A density-functional pseudopotential scheme is used with the atomic number as the only input. The detailed properties of the diamond to ..beta..-tin transition are accurately reproduced. The phonon frequencies and mode-Grueneisen parameters at GAMMA and X, along with the lattice constant, bulk modulus, and cohesive energy, are calculated and found to be in excellent agreement with experiment.

• Research Organization: Department of Physics, University of California, Berkeley, California 94720
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6813458
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 45:12; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
360603 -- Materials-- Properties
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
ELASTICITY
ELEMENTS
LATTICE VIBRATIONS
MECHANICAL PROPERTIES
PHASE TRANSFORMATIONS
PHONONS
QUASI PARTICLES
SEMIMETALS
SILICON
TENSILE PROPERTIES