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 language | English |
|---|---|
| Pages (from-to) | 8951-8961 |
| Number of pages | 11 |
| Journal | Physical Review B |
| Volume | 43 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 1991 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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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 journal › Article
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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.
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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 -