Band terminations in density functional theory
Abstract
The analysis of the terminating bands has been performed in the relativistic mean field framework. It was shown that nuclear magnetism provides an additional binding to the energies of the specific configuration and this additional binding increases with spin and has its maximum exactly at the terminating state. This suggests that the terminating states can be an interesting probe of the timeodd mean fields provided that other effects can be reliably isolated. Unfortunately, a reliable isolation of these effects is not that simple: many terms of the density functional theories contribute into the energies of the terminating states and the deficiencies in the description of those terms affect the result. The recent suggestion [H. Zdunczuk, W. Satula, and R. A. Wyss, Phys. Rev. C 71, 024305 (2005)] that the relative energies of the terminating states in the N{ne}Z,A{approx}44 mass region given by {delta}E provide unique and reliable constraints on timeodd mean fields and the strength of spinorbit interaction in density functional theories has been reanalyzed. The current investigation shows that the {delta}E value is affected also by the relative placement of the states with different orbital angular momentum l, namely, the placement of the d (l=2) and f (l=3) states.more »
 Authors:
 Department of Physics and Astronomy, Mississippi State University, Mississippi 39762 (United States)
 Publication Date:
 OSTI Identifier:
 21199352
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Physical Review. C, Nuclear Physics; Journal Volume: 78; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevC.78.054303; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; CENTRAL POTENTIAL; CONFIGURATION; CURRENTS; DENSITY FUNCTIONAL METHOD; LS COUPLING; MASS; MEANFIELD THEORY; NUCLEAR MAGNETISM; ORBITAL ANGULAR MOMENTUM; RELATIVISTIC RANGE; S STATES; SPIN
Citation Formats
Afanasjev, A. V. Band terminations in density functional theory. United States: N. p., 2008.
Web. doi:10.1103/PHYSREVC.78.054303.
Afanasjev, A. V. Band terminations in density functional theory. United States. doi:10.1103/PHYSREVC.78.054303.
Afanasjev, A. V. 2008.
"Band terminations in density functional theory". United States.
doi:10.1103/PHYSREVC.78.054303.
@article{osti_21199352,
title = {Band terminations in density functional theory},
author = {Afanasjev, A. V.},
abstractNote = {The analysis of the terminating bands has been performed in the relativistic mean field framework. It was shown that nuclear magnetism provides an additional binding to the energies of the specific configuration and this additional binding increases with spin and has its maximum exactly at the terminating state. This suggests that the terminating states can be an interesting probe of the timeodd mean fields provided that other effects can be reliably isolated. Unfortunately, a reliable isolation of these effects is not that simple: many terms of the density functional theories contribute into the energies of the terminating states and the deficiencies in the description of those terms affect the result. The recent suggestion [H. Zdunczuk, W. Satula, and R. A. Wyss, Phys. Rev. C 71, 024305 (2005)] that the relative energies of the terminating states in the N{ne}Z,A{approx}44 mass region given by {delta}E provide unique and reliable constraints on timeodd mean fields and the strength of spinorbit interaction in density functional theories has been reanalyzed. The current investigation shows that the {delta}E value is affected also by the relative placement of the states with different orbital angular momentum l, namely, the placement of the d (l=2) and f (l=3) states. This indicates the dependence of the {delta}E value on the properties of the central potential.},
doi = {10.1103/PHYSREVC.78.054303},
journal = {Physical Review. C, Nuclear Physics},
number = 5,
volume = 78,
place = {United States},
year = 2008,
month =
}

Systematic approach for simultaneously correcting the bandgap and $pd$separation errors of common cation IIIV or IIVI binaries in density functional theory calculations within a local density approximation
We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as IIIV compounds, (Ga or In)X with X = N,P,As,Sb, and IIVI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at highsymmetry points , L, X, (2) the separation of pand dorbitalderived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFTLDAbased quasifirstprinciples methodmore » 
First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dualspace density functional theory
The use of localized Gaussian basis functions for large scale first principles density functional calculations with periodic boundary conditions (PBC) in 2 dimensions and 3 dimensions has been made possible by using a dual space approach. This new method is applied to the study of electronic properties of IIVI (II=Zn, Cd, Hg; VI=S, Se, Te, Po) and IIIV (III=Al, Ga; V=As, N) semiconductors. Valence band offsets of heterojunctions are calculated including both bulk contributions and interfacial contributions. The results agree very well with available experimental data. The {ital p}(2{times}1) cation terminated surface reconstructions of CdTe and HgTe (100) are calculatedmore » 
DensityFunctional Theory Study of the Effects of Atomic Impurity on the Band Edges of Monoclinic WO3
The effects of impurities in roomtemperature monoclinic WO3 were studied by using the local density approximation to densityfunctional theory. Our main focus is on nitrogen impurity in WO{sub 3}, where both substitutional and interstitial cases were considered. We have also considered transitionmetal atom impurities and some codoping approaches in WO{sub 3}. We find that, in general, band gap reduction was a common result due to the formation of impurity bands in the band gap. Also, the changes of bandedge positions, valenceband maxima and conductionband minima, were found to depend on the electronic properties of the foreign atom and their concentration.more »