Prediction of semimetallic tetragonal Hf2O3 and Zr2O3 from first principles

Tetragonal semimetallic phases are predicted for Hf(2)O(3) and Zr(2)O(3) using density functional theory. The structures belong to space group P4[over ¯]m2 and are more stable than their corundum counterparts. Many body corrections at first order confirm their semimetallic character. The carrier con...

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Bibliographic Details
Published inPhysical review letters Vol. 110; no. 6; p. 065502
Main Authors Xue, Kan-Hao, Blaise, Philippe, Fonseca, Leonardo R C, Nishi, Yoshio
Format Journal Article
LanguageEnglish
Published United States 08.02.2013
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Summary:Tetragonal semimetallic phases are predicted for Hf(2)O(3) and Zr(2)O(3) using density functional theory. The structures belong to space group P4[over ¯]m2 and are more stable than their corundum counterparts. Many body corrections at first order confirm their semimetallic character. The carrier concentrations are very similar for both materials, and are estimated as 1.8×10(21) cm(-3) for both electrons and holes, allowing for electric conduction. This could serve as a basic explanation for the low resistance state of hafnia-based resistive random access memory.
ISSN:1079-7114
DOI:10.1103/PhysRevLett.110.065502