Journal ArticleDOI
Combined Basis Function Method for Energy Band Calculations
G O Arbman,D D Koelling +1 more
Reads0
Chats0
TLDR
In this paper, a method to calculate relativistic energy bands and wave functions is presented, in which rapidly converging basis sets are created from linearly combined RAPW functions, by constructing other basis sets, convergence of the band structure of complex materials (e.g. compounds) can be studied with a matrix of moderate size.Abstract:
A method to calculate relativistic energy bands and wave functions is presented, in which rapidly converging basis sets are created from linearly combined RAPW functions. By constructing other basis sets, convergence of the band structure of complex materials (e.g. compounds) can be studied with a matrix of moderate size. Results of an application to fcc praesodymium show the usefulness of the method and indicate a considerable potential for future developments.read more
Citations
More filters
Journal ArticleDOI
Self-consistent energy band calculations
TL;DR: The use of self-consistent band calculations to understand the electronic structure of solids is reviewed in this paper, where the formal basis for the approach is first examined to emphasise that not all band calculations are applications of the same theory and critical points, both fundamental and mundane, of the selfconsistency process are examined.
Journal ArticleDOI
On the interpolation of eigenvalues and a resultant integration scheme
D.D Koelling,J.H Wood +1 more
TL;DR: In this paper, Shankland et al. proposed a spline-like variational scheme for the interpolation of one-electron energy band eigenvalues by way of an interpolating function expanded as a linear sum of star functions with expansion coefficients.
Journal ArticleDOI
Self-consistent relativistic full-potential Korringa-Kohn-Rostoker total-energy method and applications
TL;DR: It is found that the inclusion of both spin-orbit coupling and full-potential effects influences the size of the valence-band-width and the band gap in comparison with scalar relativistic local-density calculations.
Journal ArticleDOI
An efficient step-forward way to solve the Schrödinger eigenvalue equation in self-consistent calculations
Ruqian Wu,Arthur J Freeman +1 more
TL;DR: In this paper, a simple step-forward procedure is employed for the rapid diagonalization of large matrices occurring in ab initio pseudopotential (PP) and linearized augmented plane wave (LAPW) calculations in the process leading to the charge density self-consistency.
Book ChapterDOI
Relativistic Effects in Solids
TL;DR: In this article, the authors show that the relativistic contributions in solids arise exclusively from the atomic-like regions of space near the nucleii with the interstitial region being quite well described in a nonrelativistic approximation.
References
More filters
Journal ArticleDOI
Wave Functions in a Periodic Potential
TL;DR: In this paper, a new method for approximating the solutions of the problem of the motion of an electron in a periodic potential, as a crystal lattice, is suggested, where the potential is supposed to be spherically symmetrical within spheres surrounding the atoms, constant outside.
Journal ArticleDOI
Interpolation Scheme for Band Structure of Noble and Transition Metals: Ferromagnetism and Neutron Diffraction in Ni
TL;DR: In this paper, a simple interpolation scheme for paramagnetic fcc transition and noble metals has been developed and extended to the ferromagnetic state of Ni, based on the representation of $d$ and conduction bands by linear combinations of atomic orbitals and orthogonalized plane waves, respectively, and includes hybridization effects through the use of kdependent matrix elements.
BookDOI
Computational methods in band theory
TL;DR: In this article, a comparison of different computer-oriented methods for the energy bands of solids is presented, with a focus on the application of the Kohn-Sham Self-Consistency, Exchange and Correlation Potentials.
Journal ArticleDOI
Combined Interpolation Scheme for Transition and Noble Metals
TL;DR: In this paper, a combined interpolation scheme for overlapping $s\ensuremath{-}p$ conduction and $d$ bands is presented, where the conduction bands alone are treated by the tight-binding method and the pseudo-potential method is used.