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20102023
most citedImproved self-energy correction method for accurate and efficient band structure calculation

124 citations · 496 across the 13 of their papers we have counts for

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Showing 2012 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2012★ 90 cited

Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles

Kan-Hao Xue, Philippe Blaise, Leonardo R. C. Fonseca +1

A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, s…