O. K. Andersen

Improved tetrahedron method for Brillouin-zone integrations

Several improvements of the tetrahedron method for Brillouin-zone integrations are presented. (1) A translational grid of k points and tetrahedra is suggested that renders the r...

Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>

We propose a form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators. The idea is to use the ``constrained-local-density-approx...

Explicit, First-Principles Tight-Binding Theory

The minimal base of muffin-tin orbitals is transformed exactly into a tight-binding base. The linear transformations, the orbitals, and the Hamiltonian, overlap, and Green's fun...

Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe

We discuss methods for ab initio calculations of the parameters in the Anderson model. First, we present a very simple method for calculating the appropriate combination of hopp...

What can be learned about highTc from local density theory?

Polarized resonance photoemission for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Nd</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

We present calculations of resonance photoemission spectra for ${\mathrm{Nd}}_{2}$${\mathrm{CuO}}_{4}$. The calculations use a model Hamiltonian for which all parameters for the...

Electronic structure and Schottky-barrier heights of (111)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">NiSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>/Si A- and B-type interfaces

The electronic structures of ${\mathrm{NiSi}}_{2}$/Si(111) A- and B-type interfaces are calculated within the local density approximation (LDA) using large supercells and the LM...

No error in the tetrahedron integration scheme

The title and introductory paragraph of a recent Rapid Communication are highly misleading. The content is correct. We make further suggestions for the most efficient use of the...

Electrons, phonons, and their interaction in YBa2Cu3O7

Simple approach to the band-structure problem

Electronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd

We give a complete description of a relativistic augmented-plane-wave calculation of the band structures of the paramagnetic fcc transition metals Ir, Rh, Pt, and Pd. The width ...

Electronic States as Linear Combinations of Muffin-Tin Orbitals

A general method for the calculation of electronic states in solids and molecules is proposed. As in the augmented-plane-wave scheme, we use the variational principle for the Ha...

Muffin-tin orbitals and molecular calculations: General formalism

An account is given of a new formalism for calculating energy levels in molecules using techniques that derive from the band theory of metals. After showing how the molecular po...

Crystal Potential Parameters from Fermi-Surface Dimensions

It is shown that Lee's nonunique phase-shift parameters ${\ensuremath{\eta}}_{l}(\ensuremath{\kappa})$, determined from the experimental Fermi surfaces of Cu and the alkali meta...