Ground-state properties of lanthanum: Treatment of extended-core states
- 15 March 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 43 (8), 6388-6392
- https://doi.org/10.1103/physrevb.43.6388
Abstract
Three related techniques for performing accurate electronic-structure and total-energy calculations for systems with extended, so-called semicore, states are described. Total-energy calculations performed using the three methods are reported for fcc lanthanum. The convergence properties and relative accuracies of the three techniques are discussed. They are found to yield results in good agreement with each other and consistent with the available experimental data when well-converged calculations are performed. Highly accurate calculations are reported for the bcc phase, using one of these techniques, and a prediction of the bcc-fcc energy difference is reported.Keywords
This publication has 22 references indexed in Scilit:
- H-point phonon in molybdenum: Superlinearized augmented-plane-wave calculationsPhysical Review B, 1991
- The band model for the ground state properties of gadolinium metalJournal of Physics: Condensed Matter, 1990
- Ground-state properties of fcc and bcc lanthanumPhysical Review B, 1989
- Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and WPhysical Review B, 1986
- Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungstenPhysical Review B, 1985
- Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTePhysical Review Letters, 1985
- Linearized augmented plane wave method utilizing the quadratic energy expansion of radial wave functionsCzechoslovak Journal of Physics, 1984
- Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:moleculePhysical Review B, 1981
- Linear augmented plane wave method for self-consistent calculationsJournal of Physics F: Metal Physics, 1979
- Semiconductor Charge Densities with Hard-Core and Soft-Core PseudopotentialsPhysical Review Letters, 1979