Structural and electronic properties of spinel semiconductors: An ab initio pseudopotential study of MgIn2S4

Mariano Marinelli, Stefano Baroni, and Franco Meloni
Phys. Rev. B 38, 8258 – Published 15 October 1988
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Abstract

The structural properties of MgIn2S4 are studied from first principles within the local-density approximation, using norm-conserving pseudopotentials. Our results for the lattice constant, bulk modulus, and phonon frequencies are in good agreement with experiments. We also consider the relative stability of ordered and disordered structures. Contrary to experiment, our results would indicate the ordered structure to be the most stable. This failure is analyzed and suggestions about its possible source are given. The electronic properties of this compound are also discussed in terms of its electron charge-density distribution and density of states.

  • Received 28 March 1988

DOI:https://doi.org/10.1103/PhysRevB.38.8258

©1988 American Physical Society

Authors & Affiliations

Mariano Marinelli and Stefano Baroni

  • Scuola Internazionale Superiore di Studi Avanzati, Strada Costiera 11, I-34014 Trieste, Italy

Franco Meloni

  • Dipartimento di Scienze Fisiche, Università di Cagliari, Via Ospedale 72, I-09124 Cagliari, Italy

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Issue

Vol. 38, Iss. 12 — 15 October 1988

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