scholarly journals Anisotropic charge screening and supercell size convergence of defect formation energies

2013 ◽  
Vol 87 (9) ◽  
Author(s):  
Samuel T. Murphy ◽  
Nicholas D. M. Hine
Keyword(s):  
Defect Formation ◽  
Charge Screening ◽  
Formation Energies

Hg1-xCdxTe: Defect Structure Overview

1990 ◽  
Vol 216 ◽  
Author(s):  
M.A. Berding ◽  
A. Sher ◽  
A.-B. Chen
Keyword(s):  
Point Defects ◽  
Defect Structure ◽  
Defect Formation ◽  
Activation Energies ◽  
Mass Action ◽  
Native Defect ◽  
Native Point Defects ◽  
Vacancy Migration ◽  
Formation Energies ◽  
Diffusion Activation

ABSTRACTNative point defects play an important role in HgCdTe. Here we discuss some of the relevant mass action equations, and use recently calculated defect formation energies to discuss relative defect concentrations. In agreement with experiment, the Hg vacancy is found to be the dominant native defect to accommodate excess tellurium. Preliminary estimates find the Hg antisite and the Hg interstitial to be of comparable densities. Our calculated defect formation energies are also consistent with measured diffusion activation energies, assuming the interstitial and vacancy migration energies are small.

A complete ab initio thermodynamic and kinetic catalogue of the defect chemistry of hematite α-Fe2O3, its cation diffusion, and sample donor dopants

2021 ◽  
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Defect Formation ◽  
Defect Chemistry ◽  
Cation Diffusion ◽  
Functional Theory ◽  
Migration Barriers ◽  
Hubbard U ◽  
And Migration ◽  
Formation Energies

This paper studies comprehensively the defect chemistry and cation diffusion in α-Fe2O3. Defect formation energies and migration barriers are calculated using density functional theory with a theoretically calibrated Hubbard U...

New Pt-based Superalloy System Designed from First Principles

2008 ◽  
Vol 1128 ◽  
Author(s):  
Vsevolod I. Razumovskiy ◽  
Eyvaz I. Isaev ◽  
Andrei V. Ruban ◽  
Pavel A. Korzhavyi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Alloy System ◽  
First Principles Calculations ◽  
Phonon Spectra ◽  
Ultrahigh Temperature ◽  
New Generation ◽  
Formation Energies ◽  
Temperature Applications

AbstractPt-Sc alloys with the γ-γ′ microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis of first-principles calculations. Here we discuss the prospects of the Pt-Sc alloy system on the basis of calculated elastic properties, phonon spectra, and defect formation energies.

A Study on Defect Formation Energies in UO2 and UN Nuclear Fuels and on Xenon Stability in the Defects

2013 ◽  
Vol 63 (6) ◽  
pp. 661-665
Author(s):  
Sung-ryul KIM ◽  
Yong-Uhn KIM* ◽  
Hee-moon KIM ◽  
Chang-je PARK ◽  
Youn-suk YUN
Keyword(s):  
Defect Formation ◽  
Nuclear Fuels ◽  
Formation Energies

Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage

2013 ◽  
Vol 1540 ◽  
Author(s):  
Fleur Legrain ◽  
Oleksandr I. Malyi ◽  
Teck L. Tan ◽  
Sergei Manzhos
Keyword(s):  
Density Functional ◽  
Nearest Neighbor ◽  
Defect Formation ◽  
Crystalline Silicon ◽  
Computational Study ◽  
Binding Energies ◽  
Functional Theory ◽  
Wide Range ◽  
Insertion Sites ◽  
Formation Energies

ABSTRACTWe show in a theoretical density functional theory study that amorphous Si (a-Si) has more favorable energetics for Mg storage compared to crystalline Si (c-Si). Specifically, Mg and Li insertion is compared in a model a-Si simulation cell. Multiple sites for Mg insertion with a wide range of binding energies are identified. For many sites, Mg defect formation energies are negative, whereas they are positive in c-Si. Moreover, while clustering in c-Si destabilizes the insertion sites (by about 0.1/0.2 eV per atom for nearest-neighbor Li/Mg), it is found to stabilize some of the insertion sites for both Li (by up to 0.27 eV) and Mg (by up to 0.35 eV) in a-Si. This could have significant implications on the performance of Si anodes in Mg batteries.

Homogeneity Ranges, Defect Phases and Defect Formation Energies in AIBIIICVI2Chalcopyrites (A = Cu; B = Ga, In; C = S, Se)

2000 ◽  
Vol 39 (S1) ◽  
pp. 123 ◽  
Author(s):  
Sebastian Fiechter ◽  
Yvonne Tomm ◽  
Klaus Diesner ◽  
Tilmann Weiss
Keyword(s):  
Defect Formation ◽  
Formation Energies
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