Structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices

A. Continenza, A. J. Freeman

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A systematic study of the structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices (namely, SnTe2Cd, SnCd2Te, and Sn2CdTe) using the total-energy local-density all-electron full-potential linearized augmented-plane-wave method is presented. Our results show that (i) good agreement with experiment is obtained for the ground-state properties of the pure constituents; (ii) compensated Sn2CdTe is unstable with respect to phase separation; (iii) the substitution of Sn for Te is energetically the most unfavorable; (iv) large tetragonal distortions are found when Sn is substituted for Cd, while bond-length conservation is found when Sn replaces Te; (v) all the structures studied show (within the local-density approximation) a direct band gap higher than that of pure -Sn; (vi) in all the structures considered, the direct gap is favored over the indirect -L gap.

Original languageEnglish
Pages (from-to)8951-8961
Number of pages11
JournalPhysical Review B
Volume43
Issue number11
DOIs
Publication statusPublished - 1991

Fingerprint

Local density approximation
Superlattices
Bond length
Phase separation
Electronic properties
Ground state
superlattices
Structural properties
Monolayers
Conservation
Energy gap
Substitution reactions
Electrons
electronics
Experiments
conservation
plane waves
substitutes
ground state
approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices. / Continenza, A.; Freeman, A. J.

In: Physical Review B, Vol. 43, No. 11, 1991, p. 8951-8961.

Research output: Contribution to journalArticle

@article{b30aa587c23c4de4bed4b9f865f55f36,
title = "Structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices",
abstract = "A systematic study of the structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices (namely, SnTe2Cd, SnCd2Te, and Sn2CdTe) using the total-energy local-density all-electron full-potential linearized augmented-plane-wave method is presented. Our results show that (i) good agreement with experiment is obtained for the ground-state properties of the pure constituents; (ii) compensated Sn2CdTe is unstable with respect to phase separation; (iii) the substitution of Sn for Te is energetically the most unfavorable; (iv) large tetragonal distortions are found when Sn is substituted for Cd, while bond-length conservation is found when Sn replaces Te; (v) all the structures studied show (within the local-density approximation) a direct band gap higher than that of pure -Sn; (vi) in all the structures considered, the direct gap is favored over the indirect -L gap.",
author = "A. Continenza and Freeman, {A. J.}",
year = "1991",
doi = "10.1103/PhysRevB.43.8951",
language = "English",
volume = "43",
pages = "8951--8961",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "11",

}

TY - JOUR

T1 - Structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices

AU - Continenza, A.

AU - Freeman, A. J.

PY - 1991

Y1 - 1991

N2 - A systematic study of the structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices (namely, SnTe2Cd, SnCd2Te, and Sn2CdTe) using the total-energy local-density all-electron full-potential linearized augmented-plane-wave method is presented. Our results show that (i) good agreement with experiment is obtained for the ground-state properties of the pure constituents; (ii) compensated Sn2CdTe is unstable with respect to phase separation; (iii) the substitution of Sn for Te is energetically the most unfavorable; (iv) large tetragonal distortions are found when Sn is substituted for Cd, while bond-length conservation is found when Sn replaces Te; (v) all the structures studied show (within the local-density approximation) a direct band gap higher than that of pure -Sn; (vi) in all the structures considered, the direct gap is favored over the indirect -L gap.

AB - A systematic study of the structural and electronic properties of -Sn, CdTe, and their [001] monolayer superlattices (namely, SnTe2Cd, SnCd2Te, and Sn2CdTe) using the total-energy local-density all-electron full-potential linearized augmented-plane-wave method is presented. Our results show that (i) good agreement with experiment is obtained for the ground-state properties of the pure constituents; (ii) compensated Sn2CdTe is unstable with respect to phase separation; (iii) the substitution of Sn for Te is energetically the most unfavorable; (iv) large tetragonal distortions are found when Sn is substituted for Cd, while bond-length conservation is found when Sn replaces Te; (v) all the structures studied show (within the local-density approximation) a direct band gap higher than that of pure -Sn; (vi) in all the structures considered, the direct gap is favored over the indirect -L gap.

UR - http://www.scopus.com/inward/record.url?scp=33646615354&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33646615354&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.43.8951

DO - 10.1103/PhysRevB.43.8951

M3 - Article

VL - 43

SP - 8951

EP - 8961

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 11

ER -