most citedHybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

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cond-mat.mtrl-sci2008★ 378 cited

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

D. I. Bilc, R. Orlando, R. Shaltaf +3

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…