Polymorphic Energy Ordering of MgO, ZnO, GaN, and MnO within the Random Phase Approximation

Haowei Peng, Stephan Lany

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51 Scopus Citations

Abstract

Accurate relative energetic stabilities between the tetrahedrally coordinated (zinc-blende or wurtzite) and octahedrally coordinated (rock-salt) phases of MgO, ZnO, GaN, and MnO are obtained by first-principles calculations within the framework of adiabatic connection fluctuation-dissipation theorem (ACFDT) and with the random phase approximation (RPA) to the correlation energy. The RPA-ACFDT correctly recovers the rock-salt structure of MnO as the ground-state phase, as observed experimentally, whereas previous density and hybrid functional methods obtained the wrong energy ordering. Even though standard density functionals give the correct ordering of the non-transition-metal compounds, significant quantitative changes occur also for MgO and ZnO. We conclude that the RPA can serve as an important benchmark for structural preferences in polymorphic materials. The present study suggests that density functional predictions for open d-shell materials such as transition metal compounds might be more prone to erroneous structure prediction than commonly expected.

Original languageAmerican English
Article numberArticle No. 174113
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number17
DOIs
StatePublished - 30 May 2013

NREL Publication Number

  • NREL/JA-5900-58592

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