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20022008

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

378 citations · 379 across the 3 of their papers we have counts for

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Showing 2002 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2002

First-principles calculation of the band offset at BaO/BaTiO $_{3}$ and SrO/SrTiO $_{3}$ interfaces

Javier Junquera, Magali Zimmer, Pablo Ordejon +1

We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO $_{3}$ and SrO/SrTiO $_{3}$ nano…

First-principles calculation of the band offset at BaO/BaTiO3​ and SrO/SrTiO3​ interfaces

First-principles calculation of the band offset at BaO/BaTiO $_{3}$ and SrO/SrTiO $_{3}$ interfaces