Showing papers by "Alex Zunger published in 1982"
TL;DR: In this article, a variational approach for obtaining the minimum of the density-functional total energy is developed by the application of the variational method to the effective potential rather than to wave functions.
Abstract: A new approach for obtaining the minimum of the density-functional total energy is developed by the application of the variational method to the effective potential rather than to wave functions. The resulting conditions on the effective potential are shown to reduce to a system of simultaneous nonlinear equations. This system can then be solved easily with the use of modern ideas from optimization theory. This also gives a unified description of most self-consistency convergence accelerators and enables us to design a superior procedure. The new approach has been implemented in a completely general band-structure method. A special construction of the potential and mixed basis set enables us to calculate efficiently the band structure of materials with both complex unit cells and interacting $d$ states. The method is demonstrated on crystalline Si and ZnS and is used to obtain the first ab initio band structure for CuIn${\mathrm{Se}}_{2}$ (8 atoms per unit and 292 electrons per unit cell).
116 citations
TL;DR: In this article, the chemical regularities in the electronic structure of substitutional and interstitial $3d$ impurities in silicon were studied through a self-consistent local density functional Green's function calculation.
Abstract: The chemical regularities in the electronic structure of substitutional and interstitial $3d$ impurities in silicon are studied through a self-consistent local-density-functional Green's-function calculation.
56 citations
TL;DR: D Daniels et al. as discussed by the authors presented a solar energy res inst, golden,co 80401.49.895 record created on 2006-10-03, modified on 2017-05-12
Abstract: Note: Solar energy res inst,golden,co 80401. univ colorado,dept phys,boulder,co 80309. Daniels, rr, univ wisconsin,dept phys,madison,wi 53706.ISI Document Delivery No.: PG257 Reference LSE-ARTICLE-1982-003doi:10.1103/PhysRevLett.49.895 Record created on 2006-10-03, modified on 2017-05-12
40 citations
TL;DR: Quasiband crystal field method for calculating the electronic structure of localized defects in solids as discussed by the authors was used to calculate the electronic structures of localized defect in soloids. But this method is limited to solids.
Abstract: Quasiband crystal-field method for calculating the electronic structure of localized defects in solids
30 citations
TL;DR: The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale that allows systematization of the crystal structure of as many as 565 binary compounds as mentioned in this paper.
Abstract: The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale This scale allows systematization of the crystal structure of as many as 565 binary compounds A Zunger, [Phys Rev B 22, 5839 (1980)] In this paper we apply the same coordinates for systematizing the trends in the solid solubilities in the divalent solvents Be, Mg, Zn, Cd, Hg, and in the semiconductor solvents Si and Ge (192 data points), as well as the location of the ion-implantation sites in Be and Si (60 data points) We find that these nonempirical and atomic coordinates produce a systematization of the data that overall is equal to or better than that produced by the empirical coordinates of Miedema and Darken-Gurry which are derived from properties of the condensed phases Furthermore, it is found that the orbital-radii coordinates which incorporate directly the effects of only the $s$ and $p$ atomic orbitals are capable of predicting the solubility trends and ion-implantation sites even for the (nonmagnetic) transition atom impurities
25 citations
TL;DR: In this article, two fundamental assumptions used in contemporary tight-binding models for calculating the energies of deep defect levels in semiconductors are examined through comparison with a general model that avoids these assumptions.
Abstract: Two of the fundamental assumptions used in contemporary tight-binding models for calculating the energies of deep defect levels in semiconductors are examined through comparison with a general model that avoids these assumptions. It is found that these assumptions are likely to invalidate the chemical trends predicted by the tight-binding models for the ordering of the impurity energy levels with atomic potentials.
11 citations
TL;DR: In this article, the origin of the Schottky barrier on the cleavage plane of III-V semiconductors is investigated using the Al/GaAs(110) system as a benchmark.
Abstract: Recent theoretical ideas on the origin of the Schottky barrier on the cleavage plane of III–V semiconductors are reviewed, using the Al/GaAs(110) system as a benchmark.
1 citations