2025/02/18 by Jiawei Zhan, Marco Govoni, Zhan, Jiawei +3 · 2 citations
Computer Science · Mathematics · Physics and Astronomy · #Electromagnetic Scattering and Analysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Matrix Theory and Algorithms #Numerical methods in inverse problems
paper · pdf · doi:10.48550/arxiv.2502.13035
openalex publication_date 2025/02/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the electronic properties of a large variety of semiconductors and insulators, and of heterogeneous systems composed of building blocks with large dielectric mismatch. Here, we assess the performance of SE-RSH for oxide materials, including antiferromagnetic transition-metal oxides. Through a comparison with other dielectric-dependent hybrid functionals, we demonstrate that SE-RSH yields improved predictions of dielectric constants and band gaps, bringing them into a closer agreement with experimental values. The functional also provides accurate values of magnetic moments of several oxides.