Theory of DX Centers in AlxGa1-x Alloys

MRS Proceedings ◽

10.1557/proc-163-765 ◽

1989 ◽

Vol 163 ◽

Author(s):

D. J. Chadi ◽

S. B. Zhang

Keyword(s):

Theoretical Model ◽

Ab Initio ◽

Electronic Properties ◽

Lattice Distortion ◽

Substitutional Site ◽

Ionization Energies ◽

Dx Centers ◽

Large Lattice ◽

Self Consistent ◽

Pseudo Potential

AbstractA theoretical model for DX centers which explains their unusual electronic properties in terms of two distinct bonding configurations for donor impurities in AlxGa1-x As alloys is examined. The results of our ab initio self-consistent pseudo-potential calculations show that for x > ≃20%, the normal fourfold coordinated substitutional site becomes unstable with respect to a large lattice distortion. The model explains the large difference between the thermal and optical ionization energies of DX centers.

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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Structural, elastic and thermo-electronic properties of paramagnetic perovskite PbTaO3

RSC Advances ◽

10.1039/c6ra10468a ◽

2016 ◽

Vol 6 (53) ◽

pp. 48009-48015 ◽

Cited By ~ 75

Author(s):

Shakeel Ahmad Khandy ◽

Dinesh C. Gupta

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Properties ◽

Structural Stability ◽

Density Functional ◽

Functional Theory ◽

Self Consistent ◽

First Time

Self-consistent ab initio calculations with highly precise spin-polarised, density functional theory (DFT) have been performed for the first time, to study the structural stability, mechanical and magneto-electronic properties of cubic perovskite PbTaO3.

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Solvent effects on electronic properties, geometries and internal rotation barriers of bithiophenes. An ab initio self-consistent reaction field theoretical study

Synthetic Metals ◽

10.1016/0379-6779(95)03457-u ◽

1996 ◽

Vol 76 (1-3) ◽

pp. 221-224 ◽

Cited By ~ 12

Author(s):

V. Hernández ◽

J.T. López Navarrete

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Internal Rotation ◽

Solvent Effects ◽

Theoretical Study ◽

Reaction Field ◽

Self Consistent

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Electronic properties of cubic TaCxN1−x: A comparative study using self-consistent cluster and ab initio band-structure calculations and X-ray spectroscopy

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2008.04.080 ◽

2009 ◽

Vol 472 (1-2) ◽

pp. 104-111 ◽

Cited By ~ 11

Author(s):

A.A. Lavrentyev ◽

B.V. Gabrelian ◽

V.B. Vorzhev ◽

I.Ya. Nikiforov ◽

O.Yu. Khyzhun

Keyword(s):

Band Structure ◽

Comparative Study ◽

Ab Initio ◽

Electronic Properties ◽

X Ray ◽

Band Structure Calculations ◽

Self Consistent ◽

Structure Calculations

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Ab initio simulation of the electronic properties of LiNH2 and NaNH2

Журнал структурной химии ◽

10.26902/jsc20180601 ◽

2018 ◽

Vol 59 (6) ◽

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Ab Initio Simulation

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Quantum Self-Consistent Ab-Initio Lattice Dynamics

Computer Physics Communications ◽

10.1016/j.cpc.2021.107945 ◽

2021 ◽

pp. 107945

Author(s):

Ambroise van Roekeghem ◽

Jesús Carrete ◽

Natalio Mingo

Keyword(s):

Ab Initio ◽

Lattice Dynamics ◽

Self Consistent

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Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04963h ◽

2020 ◽

Author(s):

Li Liu ◽

Chuan-Lu Yang ◽

Zhaopeng Sun ◽

Meishan Wang ◽

Xiano-Guang Ma

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Electronic Properties ◽

Laser Cooling ◽

Promising Method ◽

Optical Scheme ◽

Electronic And Optical Properties ◽

Cold Molecules ◽

Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

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