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Journal Article

Role of nonlocal exchange in the electronic structure of correlated oxides

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Rubio,  Angel
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Dpto. F´ısica de Materiales, Universidad del Pa´ıs Vasco UPV/EHU, Centro de F´ısica de Materiales CSIC-UPV/EHU MPC and DIPC;
Theory, Fritz Haber Institute, Max Planck Society;

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e115129.pdf
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Citation

Iori, F., Gatti, M., & Rubio, A. (2012). Role of nonlocal exchange in the electronic structure of correlated oxides. Physical Review B, 85(11): 115129. doi:10.1103/PhysRevB.85.115129.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-76E4-F
Abstract
We present a systematic study of the electronic structure of several prototypical correlated transition-metal
oxides: VO2, V2O3, Ti2O3, LaTiO3, and YTiO3. In all these materials, in the low-temperature insulating phases
the local and semilocal density approximations (LDA and GGA, respectively) of density-functional theory
yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the
role of nonlocal exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure
description of the electronic properties in qualitative agreement with the experimental photoemission results.
To this end, we make use of hybrid functionals that mix a portion of nonlocal Fock exchange with the local
LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid
functionals for correlated transition-metal oxides.