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First-principles calculation of native defect densities in Hg[sub 0. 8]Cd[sub 0. 2]Te

We use a quasichemical formalism to make quantitative predictions of the native point defect densities in Hg[sub 0.8]Cd[sub 0.2]Te. The electronic contribution to the defect-formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital me... Full description

Journal Title: Physical Review B: Condensed Matter; (United States), 15 July 1994, Vol.50:3
Main Author: Berding, M.A
Other Authors: van Schilfgaarde, M , Sher, A
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0163-1829 ; E-ISSN: 1095-3795 ; DOI: 10.1103/PhysRevB.50.1519
Link: https://www.osti.gov/biblio/6947839
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recordid: osti_s6947839
title: First-principles calculation of native defect densities in Hg[sub 0. 8]Cd[sub 0. 2]Te
format: Article
creator:
  • Berding, M.A
  • van Schilfgaarde, M
  • Sher, A
subjects:
  • Materials Science
  • Cadmium Tellurides
  • Light Transmission
  • Reaction Kinetics
  • Mercury Tellurides
  • Free Energy
  • Infrared Radiation
  • Muffin-Tin Potential
  • Optical Properties
  • Point Defects
  • Cadmium Compounds
  • Chalcogenides
  • Crystal Defects
  • Crystal Structure
  • Electromagnetic Radiation
  • Energy
  • Kinetics
  • Mercury Compounds
  • Physical Properties
  • Potentials
  • Radiations
  • Tellurides
  • Tellurium Compounds
  • Thermodynamic Properties 360606 -- Other Materials-- Physical Properties-- (1992-)
  • Physics
ispartof: Physical Review, B: Condensed Matter; (United States), 15 July 1994, Vol.50:3
description: We use a quasichemical formalism to make quantitative predictions of the native point defect densities in Hg[sub 0.8]Cd[sub 0.2]Te. The electronic contribution to the defect-formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital method and the local-density approximation (LDA). A gradient correction is added to the LDA result so that absolute reference to the chemical potential of the mercury vapor phase can be made. A Green's function approach based on a valence force field plus a point Coulomb model is used to calculate the vibrational contributions to the defect free energy (both energy and entropy). We find the double acceptor mercury vacancy is the dominant defect, in agreement with previous interpretations of experiments. The tellurium antisite is also found to be an important defect in this material. Predictions of the low-temperature hole concentrations are made as a function of annealing temperature and compared with available experiments. The order of magnitude of our predictions agrees well with experimental results, and discrepancies can be attributed to contributions to the free energy that we have neglected or to inaccuracies in the intrinsic reaction constant used. Suggestions for further experimental work are made.
language: eng
source:
identifier: ISSN: 0163-1829 ; E-ISSN: 1095-3795 ; DOI: 10.1103/PhysRevB.50.1519
fulltext: fulltext
issn:
  • 0163-1829
  • 01631829
  • 1095-3795
  • 10953795
url: Link


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titleFirst-principles calculation of native defect densities in Hg[sub 0. 8]Cd[sub 0. 2]Te
creatorBerding, M.A ; van Schilfgaarde, M ; Sher, A
ispartofPhysical Review, B: Condensed Matter; (United States), 15 July 1994, Vol.50:3
identifier
subjectMaterials Science ; Cadmium Tellurides ; Light Transmission ; Reaction Kinetics ; Mercury Tellurides ; Free Energy ; Infrared Radiation ; Muffin-Tin Potential ; Optical Properties ; Point Defects ; Cadmium Compounds ; Chalcogenides ; Crystal Defects ; Crystal Structure ; Electromagnetic Radiation ; Energy ; Kinetics ; Mercury Compounds ; Physical Properties ; Potentials ; Radiations ; Tellurides ; Tellurium Compounds ; Thermodynamic Properties 360606 -- Other Materials-- Physical Properties-- (1992-) ; Physics
descriptionWe use a quasichemical formalism to make quantitative predictions of the native point defect densities in Hg[sub 0.8]Cd[sub 0.2]Te. The electronic contribution to the defect-formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital method and the local-density approximation (LDA). A gradient correction is added to the LDA result so that absolute reference to the chemical potential of the mercury vapor phase can be made. A Green's function approach based on a valence force field plus a point Coulomb model is used to calculate the vibrational contributions to the defect free energy (both energy and entropy). We find the double acceptor mercury vacancy is the dominant defect, in agreement with previous interpretations of experiments. The tellurium antisite is also found to be an important defect in this material. Predictions of the low-temperature hole concentrations are made as a function of annealing temperature and compared with available experiments. The order of magnitude of our predictions agrees well with experimental results, and discrepancies can be attributed to contributions to the free energy that we have neglected or to inaccuracies in the intrinsic reaction constant used. Suggestions for further experimental work are made.
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We use a quasichemical formalism to make quantitative predictions of the native point defect densities in Hg[sub 0.8]Cd[sub 0.2]Te. The electronic contribution to the defect-formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital method and the local-density approximation (LDA). A gradient correction is added to the LDA result so that absolute reference to the chemical potential of the mercury vapor phase can be made. A Green's function approach based on a valence force field plus a point Coulomb model is used to calculate the vibrational contributions to the defect free energy (both energy and entropy). We find the double acceptor mercury vacancy is the dominant defect, in agreement with previous interpretations of experiments. The tellurium antisite is also found to be an important defect in this material. Predictions of the low-temperature hole concentrations are made as a function of annealing temperature and compared with available experiments. The order of magnitude of our predictions agrees well with experimental results, and discrepancies can be attributed to contributions to the free energy that we have neglected or to inaccuracies in the intrinsic reaction constant used. Suggestions for further experimental work are made.

subject
0Materials Science
1Cadmium Tellurides
2Light Transmission
3Reaction Kinetics
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5Free Energy
6Infrared Radiation
7Muffin-Tin Potential
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11Chalcogenides
12Crystal Defects
13Crystal Structure
14Electromagnetic Radiation
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16Kinetics
17Mercury Compounds
18Physical Properties
19Potentials
20Radiations
21Tellurides
22Tellurium Compounds
23Thermodynamic Properties 360606 -- Other Materials-- Physical Properties-- (1992-)
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We use a quasichemical formalism to make quantitative predictions of the native point defect densities in Hg[sub 0.8]Cd[sub 0.2]Te. The electronic contribution to the defect-formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital method and the local-density approximation (LDA). A gradient correction is added to the LDA result so that absolute reference to the chemical potential of the mercury vapor phase can be made. A Green's function approach based on a valence force field plus a point Coulomb model is used to calculate the vibrational contributions to the defect free energy (both energy and entropy). We find the double acceptor mercury vacancy is the dominant defect, in agreement with previous interpretations of experiments. The tellurium antisite is also found to be an important defect in this material. Predictions of the low-temperature hole concentrations are made as a function of annealing temperature and compared with available experiments. The order of magnitude of our predictions agrees well with experimental results, and discrepancies can be attributed to contributions to the free energy that we have neglected or to inaccuracies in the intrinsic reaction constant used. Suggestions for further experimental work are made.

copUnited States
doi10.1103/PhysRevB.50.1519
issue3
pages1519-1534
date1994-07-15