Self-consistent pseudopotential calculation of the bulk properties of Mo and W
The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, we are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.
- Research Organization:
- Department of Physics, University of California and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
- OSTI ID:
- 6361246
- Journal Information:
- Phys. Rev., Sect. B. Condens. Matter; (United States), Vol. 19:2
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
MOLYBDENUM
BAND THEORY
TUNGSTEN
CRYSTAL MODELS
ELECTRONIC STRUCTURE
ISOLATED VALUES
LATTICE PARAMETERS
THEORETICAL DATA
DATA
DATA FORMS
ELEMENTS
INFORMATION
MATHEMATICAL MODELS
METALS
NUMERICAL DATA
REFRACTORY METALS
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties