First principles structure calculations using the general potential LAPW method

• Main Author: Wei, Su-Huai
• Format: Others
• Language: English
• Published: W&M ScholarWorks 1985
• Subjects: Condensed Matter Physics
• Online Access: https://scholarworks.wm.edu/etd/1539623758; https://scholarworks.wm.edu/cgi/viewcontent.cgi?article=3637&context=etd

We have developed a completely general first principles self-consistent full-potential linearized-augmented-plane-wave (LAPW) method program within the density functional formalism to calculate electronic band structure, total energy, pressure and other quantities. No symmetry assumptions are used for the crystal structure. Shape unrestricted charge densities and potentials are calculated inside muffin-tin (MT) spheres as well as in the interstitial regions. All contributions to the Hamiltonian matrix elements are completely taken into account. The core states are treated fully relativistically using the spherical part of the potential only. Scalar relativistic effects are included for the band-states, and spin-orbit coupling is included using a second variation procedure. Both core states and valence states are treated self-consistently, the frozen core approximation is not required. The fast Fourier transformation method is used wherever it is applicable, and this greatly improves the efficiency. This state-of-the-art program has been tested extensively to check the accuracy and convergence properties by comparing calculated electronic band structures, ground state properties, equations of state and cohesive energies for bulk W and GaAs with other theoretical calculations and experimental results. It has been successfully applied to calculate and predict structural and metal-insulator phase transitions for close-packed crystal BaSe and BaTe and the geometric structure of the d-band metal W(001) surface. The results are in generally good agreement with experiment.