Theory of lattice-dynamical properties of solids: Application to Si and Ge
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
It is demonstrated that the ab initio pseudopotential theory within the local-density-functional formalism provides an accurate theoretical framework for the study of lattice-dynamical properties of solids. With the use of atomic numbers and masses of constituent elements and the crystal structure as the only input information, the calculated phonon frequencies and mode-Grueneisen parameters at GAMMA and X, the third-order force constant for LTO (GAMMA), the shear modulus, and the zone-center TA (110) velocity are all in excellent agreement with experiment. Comparison with other microscopic calculations is made.
- Research Organization:
- Department of Physics, University of California, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
- OSTI ID:
- 7088029
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 26:6; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
Similar Records
Microscopic theory of the phase transformation and lattice dynamics of Si
Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
Ab initio Determination of Structural and Dynamical Properties of Mg2Sn
Journal Article
·
Mon Sep 22 00:00:00 EDT 1980
· Phys. Rev. Lett.; (United States)
·
OSTI ID:6813458
Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
Journal Article
·
Sun Nov 14 23:00:00 EST 1982
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:6434216
Ab initio Determination of Structural and Dynamical Properties of Mg2Sn
Journal Article
·
Mon Apr 23 00:00:00 EDT 2007
· AIP Conference Proceedings
·
OSTI ID:21057142