Theoretical and experimental investigation of the equations of state and phase stabilities of MgS and CaS

Shirley Ekbundit, Andrew Chizmeshya, Randall LaViolette, George Wolf

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The equations of state and phase stabilities of MgS and CaS are investigated via non-empirical theoretical calculations using three different electron-gas models: the self-consistent ion breathing (SCIB), the variationally induced breathing (VIB) and the potential-induced breathing (PIB) models. We apply these models on an equal footing using Kohn-Sham ionic densities and identical interaction density functionals. The calculated equations of state are compared to the compression curves of MgS at pressures up to 54 GPa and of CaS at pressures up to 52 GPa. The accuracies of the three electron-gas models in reproducing the equations of state of both compounds are generally comparable to those previously achieved for the binary oxide and halide systems. We also investigate the phase stabilities of MgS and CaS in CsCl (B2), wurtzite (B4) and zincblende (B3) structures. Our calculations accurately determine the B1-B2 phase transition for CaS. In the case of MgS, the transition pressure is much higher than that of the current experimental measurement ranges. In addition, the models predict that the B4 phases of MgS and CaS can be stabilized under moderate tensions. This result is consistent with experimental observation of epitaxially stabilized MgS wurtzite films.

Original languageEnglish (US)
Pages (from-to)8251-8265
Number of pages15
JournalJournal of Physics Condensed Matter
Volume8
Issue number43
DOIs
StatePublished - Oct 21 1996

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Phase stability
Equations of state
equations of state
breathing
Electron gas
wurtzite
electron gas
transition pressure
rangefinding
zincblende
functionals
Oxides
halides
Phase transitions
Ions
oxides
curves
ions
interactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Theoretical and experimental investigation of the equations of state and phase stabilities of MgS and CaS. / Ekbundit, Shirley; Chizmeshya, Andrew; LaViolette, Randall; Wolf, George.

In: Journal of Physics Condensed Matter, Vol. 8, No. 43, 21.10.1996, p. 8251-8265.

Research output: Contribution to journalArticle

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