Self-Consistent Electronic-Structure Calculations for Interface Geometries

1991 ◽  
Vol 253 ◽  
Author(s):  
Erik C. Sowa ◽  
J. M. MacLaren ◽  
X. -G. Zhang ◽  
A. Gonis
Keyword(s):  
Electronic Structures ◽  
Real Space ◽  
Energy Calculation ◽  
Planar Defects ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Total Energies ◽  
The Individual ◽  
Bloch’S Theorem ◽  
Structure Calculations

ABSTRACTWe describe a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfectcrystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method.

Total Energy Calculation in α-SiO2 and β-Si3N4

1987 ◽  
Vol 105 ◽  
Author(s):  
Yongnian Xu ◽  
W. Y. Ching
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Local Density ◽  
Energy Calculation ◽  
Atomic Orbitals ◽  
Lattice Constants ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Total Energies ◽  
Cohesive Energies

AbstractThe self-consistent electronic structures and total energies for the crystalline α-SiO2 and β-Si3N4 are studied by means of the first-principles orthogonalized linear combination of atomic orbitals method. The calculated band structures are compared with the earlier non-self consistent results. The total energies in the local density approximation are evaluated as a function of lattice parameters. Reasonable values of equilibrium lattice constants and cohesive energies are obtained but the bulk modulus for α-SiO2 is overestimated.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N – electronic structure and chemical bonding

2017 ◽  
Vol 72 (6) ◽  
pp. 433-439
Author(s):  
Samir F. Matar ◽  
Adel F. Al Alam ◽  
Rainer Pöttgen
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Physical Property ◽  
Normal Pressure ◽  
Ground State Structure ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
High Pressure High Temperature ◽  
Pressure Regime ◽  
Structure Calculations

AbstractThe nitridoborates Mg3[BN2]N (P63/mmc) and Ca3[BN2]N (P4/mmm) are electron-precise compounds with discrete linear [BN2]3− and isolated N3− anions. Electronic structure calculations reveal pronounced B–N bonding within the [BN2]3− units with more covalent Mg–N vs. Ca–N bonding. Total energy calculation for hexagonal normal-pressure Mg3[BN2]N, orthorhombic high-pressure Mg3[BN2]N and a hypothetical Ca3[BN2]N-type tetragonal Mg3[BN2]N modification revealed that the hexagonal modification is the ground state structure. The band structure for orthorhombic high-pressure Mg3[BN2]N indicates a substantial metallization (delocalization in the high-pressure regime). This peculiar result calls for a reinvestigation of high-pressure Mg3[BN2]N under different high-pressure high-temperature conditions along with physical property studies.

GREEN–FUNCTION METHOD FOR ELECTRONIC STRUCTURE OF PERIODIC CRYSTALS

1993 ◽  
Vol 04 (06) ◽  
pp. 1109-1116 ◽  
Author(s):  
R. ZELLER
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Total Energy ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Energy Calculation ◽  
Green Function Method ◽  
Computing Power ◽  
Total Energy Calculation ◽  
Structure Calculations

A new Green–function program for electronic–structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total–energy calculation of fcc Cu is compared to various other computers.

scholarly journals Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

2003 ◽  
Vol 26 (1) ◽  
pp. 155-158 ◽  
Author(s):  
B. T. Cong ◽  
P. N. A. Huy ◽  
P. K. Schelling ◽  
J. W. Halley
Keyword(s):  
Total Energy ◽  
Tight Binding ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
Self Consistent ◽  
Tight Binding Method

Calculated Transport and Magnetic Properties of some Perovskite Metallic Oxides AMO3

1997 ◽  
Vol 494 ◽  
Author(s):  
G. Santi ◽  
T. Jarlborg
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structural Deformation ◽  
Fermi Surfaces ◽  
Metallic Oxides ◽  
Self Consistent ◽  
Lmto Method ◽  
Total Energies ◽  
Structure Calculations

ABSTRACTWe study some compounds of the perovskite (or pseudo-cubic perovskite) series AMO3, where M is a transition metal and A is Ca, Sr, or Nd, by LSDA self-consistent electronic structure calculations with the LMTO method. Transport and magnetic properties, as well as Fermi surfaces are calculated. These materials exhibit sharp density of states features in the vicinity of the Fermi level that strongly affect their transport and magnetic properties and make them very sensitive to structural deformation and stoichiometry. Calculated total energies are very close for anti-ferromagnetic and ferromagnetic solutions. This explains qualitatively the magnetoresistive anomalies shown by this family of compounds.

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