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Title: Order, miscibility, and electronic structure of Ag(Bi,Sb)Te 2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix. A first-principles study

Abstract

Using first-principles density-functional theory calculations and cluster expansion, we predict that AgBiTe 2 -AgSbTe 2 alloys exhibit D4 cation order at all temperatures below melting and are fully miscible down to the room temperature and below. We also discuss the miscibility and ordering on the cation sublattice in quasiternary (Ag,Bi,Sb)Te alloys with general composition, within the subclass of structures with rocksalt topology (relevant for the case of coherent precipitates in a rocksalt matrix, e.g., in PbTe). The band structures of the AgBiTe 2 and AgSbTe 2 compounds and the evolution of the Fermi-surface topology at low hole dopings are presented. We use these results to refine the interpretation of the recent experimental measurements on naturally doped AgSbTe 2 samples reported by Jovovic and Heremans [Phys. Rev. B 77, 245204 (2008)] and present a simplified model of the band dispersion near the valence-band maximum.

Authors:
 [1];  [1]
  1. Univ. of California, Los Angeles, CA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC); Revolutionary Materials for Solid State Energy Conversion (RMSSEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1064728
DOE Contract Number:  
SC0001054
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 81; Journal Issue: 7; Related Information: RMSSEC partners with Michigan State University (lead); University of California, Los Angeles; University of Michigan; Northwestern University; Oak Ridge National Laboratory; Ohio State University; Wayne State University; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solar (thermal); phonons; thermal conductivity; thermoelectric; mechanical behavior; charge transport; materials and chemistry by design; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)

Citation Formats

Barabash, V., and Ozolins, Vidvuds. Order, miscibility, and electronic structure of Ag(Bi,Sb)Te2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix. A first-principles study. United States: N. p., 2010. Web. doi:10.1103/PhysRevB.81.075212.
Barabash, V., & Ozolins, Vidvuds. Order, miscibility, and electronic structure of Ag(Bi,Sb)Te2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix. A first-principles study. United States. doi:10.1103/PhysRevB.81.075212.
Barabash, V., and Ozolins, Vidvuds. Tue . "Order, miscibility, and electronic structure of Ag(Bi,Sb)Te2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix. A first-principles study". United States. doi:10.1103/PhysRevB.81.075212.
@article{osti_1064728,
title = {Order, miscibility, and electronic structure of Ag(Bi,Sb)Te2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix. A first-principles study},
author = {Barabash, V. and Ozolins, Vidvuds},
abstractNote = {Using first-principles density-functional theory calculations and cluster expansion, we predict that AgBiTe2 -AgSbTe2 alloys exhibit D4 cation order at all temperatures below melting and are fully miscible down to the room temperature and below. We also discuss the miscibility and ordering on the cation sublattice in quasiternary (Ag,Bi,Sb)Te alloys with general composition, within the subclass of structures with rocksalt topology (relevant for the case of coherent precipitates in a rocksalt matrix, e.g., in PbTe). The band structures of the AgBiTe2 and AgSbTe2 compounds and the evolution of the Fermi-surface topology at low hole dopings are presented. We use these results to refine the interpretation of the recent experimental measurements on naturally doped AgSbTe2 samples reported by Jovovic and Heremans [Phys. Rev. B 77, 245204 (2008)] and present a simplified model of the band dispersion near the valence-band maximum.},
doi = {10.1103/PhysRevB.81.075212},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 7,
volume = 81,
place = {United States},
year = {2010},
month = {2}
}