Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
We demonstrate that not only the static structural properties but also the crystal stability and pressure-induced phase transformations in solids can be accurately described employing an ab initio pseudopotential method within the local-density-functional formalism. With the use of atomic numbers of constituent elements and a subset of crystal structures as the only input information, the calculated structural properties of Si and Ge are in excellent agreement with experiment.
- Research Organization:
- Department of Physics, University of California, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
- OSTI ID:
- 6434216
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 26:10; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theory of lattice-dynamical properties of solids: Application to Si and Ge
Microscopic theory of the phase transformation and lattice dynamics of Si
Pseudopotentials and total energy calculations: applications to crystal stability, vibrational properties, phase transformations, and surface structures
Journal Article
·
Wed Sep 15 00:00:00 EDT 1982
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:7088029
Microscopic theory of the phase transformation and lattice dynamics of Si
Journal Article
·
Mon Sep 22 00:00:00 EDT 1980
· Phys. Rev. Lett.; (United States)
·
OSTI ID:6813458
Pseudopotentials and total energy calculations: applications to crystal stability, vibrational properties, phase transformations, and surface structures
Conference
·
Sun Jul 01 00:00:00 EDT 1984
·
OSTI ID:5982105