ASU Electronic Theses and Dissertations
- 1 English
- 1 Public
- 1 Physics
In this thesis a new method based on the Tight-Binding Linear Muffin Tin Orbital (TB-LMTO) formalism and the Quasiparticle Self-consistent GW (QSGW) approximation is proposed. The method is capable of generating accurate electronic bands structure of large supercells necessary to model alloys structures. The strategy consist in building simple and small hamiltonian from linear Muffin-tin-orbitals (LMTO). Parameters in this hamiltonian are then used to fit the difference in QSGW self-energies and LDA exchange-correlation potentials. The parameter are assumed to transfer to new environments --- a procedure we check carefully by comparing our predicted band to QSGW bands for small supercells. …
- Azemtsa Donfack, Hermann Azemtsa, Van Schilfgaarde, Mark, Dow, John D, et al.
- Created Date