2008/08/12 by Takao Kotani, Mark van Schilfgaarde, Kotani, Takao +1
Materials Science · Physics and Astronomy · #Electromagnetic Scattering and Analysis #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism
paper · pdf · doi:10.48550/arxiv.0808.1604
openalex publication_date 2008/08/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to represent the eigenfunctions. Since the MTOs can efficiently describe localized orbitals, e.g, transition metal 3d orbitals, the total energy convergence with basis size is drastically improved in comparison with the linearized APW method. Required parameters to specify MTOs are given by atomic calculations in advance. Thus the robustness, reliability, easy-of-use, and efficiency at this method can be superior to the linearized APW and MTO methods. We show how it works in typical examples, Cu, Fe, Li, SrTiO3, and GaAs.