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Title: Total-energy and band-structure calculations for the semimagnetic Cd/sub 1-//sub x/Mn/sub x/Te semiconductor alloy and its binary constituents

Abstract

Spin-polarized, self-consistent local-spin density total-energy and band-structure calculations have been performed for CdTe, antiferromagnetic (AF) MnTe in its NiAs structure, ferromagnetic (F) CdMnTe/sub 2/, and the hypothetical zinc-blende phase of MnTe in the F and AF spin arrangements. We find the following: (i) The alloy environment stabilizes a zinc-blende form of MnTe, hitherto unknown to exist in the phase diagram of pure MnTe. Its calculated Mn: Te bond length (2.70 +- 0.02 A) is very close to that observed in the alloy (2.73 A), but is substantially different from the Mn: Te bond length in pure (NiAs-type) MnTe (2.92 A). (ii) AF zinc-blende MnTe is more stable than F zinc-blende MnTe due to a reduced p-d repulsion in the upper valence states. (iii) F Cd/sub 1-//sub x/Mn/sub x/Te is more stable than its zinc-blende constituents CdTe + F MnTe, hence, once formed, this ordered alloy will not disproportionate. (iv) Nevertheless, AF CdMnTe/sub 2/ is more stable than its ferromagnetic counterpart, but it is unstable relative to its constituents CdTe + AF MnTe. Hence, if F CdMnTe/sub 2/ converts into AF CdMnTe/sub 2/, the latter will disproportionate into antiferromagnetic domains of MnTe. (v) The band structure of F zinc-blende MnTe andmore » F CdMnTe/sub 2/ predicts a novel type of negative (p-d) exchange splitting, whose origins are discussed in terms of a p-d repulsion mechanism. (vi) The calculated electronic states of Cd/sub 1-//sub x/Mn/sub x/Te show a vanishing optical bowing, a Mn d/sub up-arrow/ band at E/sub v/-2.5 eV and explains the observed optical transitions.« less

Authors:
;
Publication Date:
Research Org.:
Solar Energy Research Institute, Golden, Colorado 80401
OSTI Identifier:
6048141
Resource Type:
Journal Article
Journal Name:
Phys. Rev. B: Condens. Matter; (United States)
Additional Journal Information:
Journal Volume: 35:5
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CADMIUM TELLURIDES; ELECTRONIC STRUCTURE; MANGANESE TELLURIDES; ANTIFERROMAGNETIC MATERIALS; BOND LENGTHS; CHEMICAL BONDS; COVALENCE; ENERGY; EXCHANGE INTERACTIONS; FERROMAGNETIC MATERIALS; MAGNETIC SEMICONDUCTORS; SELF-CONSISTENT FIELD; SPHALERITE; SPIN; SPIN ORIENTATION; STABILITY; ANGULAR MOMENTUM; CADMIUM COMPOUNDS; CHALCOGENIDES; DIMENSIONS; INTERACTIONS; LENGTH; MAGNETIC MATERIALS; MANGANESE COMPOUNDS; MATERIALS; MINERALS; ORIENTATION; PARTICLE PROPERTIES; SEMICONDUCTOR MATERIALS; SULFIDE MINERALS; TELLURIDES; TELLURIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; 360104* - Metals & Alloys- Physical Properties

Citation Formats

Wei, S., and Zunger, A. Total-energy and band-structure calculations for the semimagnetic Cd/sub 1-//sub x/Mn/sub x/Te semiconductor alloy and its binary constituents. United States: N. p., 1987. Web. doi:10.1103/PhysRevB.35.2340.
Wei, S., & Zunger, A. Total-energy and band-structure calculations for the semimagnetic Cd/sub 1-//sub x/Mn/sub x/Te semiconductor alloy and its binary constituents. United States. doi:10.1103/PhysRevB.35.2340.
Wei, S., and Zunger, A. Sun . "Total-energy and band-structure calculations for the semimagnetic Cd/sub 1-//sub x/Mn/sub x/Te semiconductor alloy and its binary constituents". United States. doi:10.1103/PhysRevB.35.2340.
@article{osti_6048141,
title = {Total-energy and band-structure calculations for the semimagnetic Cd/sub 1-//sub x/Mn/sub x/Te semiconductor alloy and its binary constituents},
author = {Wei, S. and Zunger, A.},
abstractNote = {Spin-polarized, self-consistent local-spin density total-energy and band-structure calculations have been performed for CdTe, antiferromagnetic (AF) MnTe in its NiAs structure, ferromagnetic (F) CdMnTe/sub 2/, and the hypothetical zinc-blende phase of MnTe in the F and AF spin arrangements. We find the following: (i) The alloy environment stabilizes a zinc-blende form of MnTe, hitherto unknown to exist in the phase diagram of pure MnTe. Its calculated Mn: Te bond length (2.70 +- 0.02 A) is very close to that observed in the alloy (2.73 A), but is substantially different from the Mn: Te bond length in pure (NiAs-type) MnTe (2.92 A). (ii) AF zinc-blende MnTe is more stable than F zinc-blende MnTe due to a reduced p-d repulsion in the upper valence states. (iii) F Cd/sub 1-//sub x/Mn/sub x/Te is more stable than its zinc-blende constituents CdTe + F MnTe, hence, once formed, this ordered alloy will not disproportionate. (iv) Nevertheless, AF CdMnTe/sub 2/ is more stable than its ferromagnetic counterpart, but it is unstable relative to its constituents CdTe + AF MnTe. Hence, if F CdMnTe/sub 2/ converts into AF CdMnTe/sub 2/, the latter will disproportionate into antiferromagnetic domains of MnTe. (v) The band structure of F zinc-blende MnTe and F CdMnTe/sub 2/ predicts a novel type of negative (p-d) exchange splitting, whose origins are discussed in terms of a p-d repulsion mechanism. (vi) The calculated electronic states of Cd/sub 1-//sub x/Mn/sub x/Te show a vanishing optical bowing, a Mn d/sub up-arrow/ band at E/sub v/-2.5 eV and explains the observed optical transitions.},
doi = {10.1103/PhysRevB.35.2340},
journal = {Phys. Rev. B: Condens. Matter; (United States)},
number = ,
volume = 35:5,
place = {United States},
year = {1987},
month = {2}
}