含时密度泛函理论
密度泛函理论
三元运算
材料科学
谱线
微扰理论(量子力学)
吸收光谱法
金属
吸收(声学)
物理
量子力学
计算机科学
冶金
复合材料
程序设计语言
作者
Guy Ohad,Stephen E. Gant,Dahvyd Wing,Jonah B. Haber,María Camarasa‐Gómez,Francisca Sagredo,Marina R. Filip,Jeffrey B. Neaton,Leeor Kronik
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2023-12-05
卷期号:7 (12)
被引量:1
标识
DOI:10.1103/physrevmaterials.7.123803
摘要
Using both time-dependent density functional theory (TDDFT) and the ``single-shot'' GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, ${\mathrm{Al}}_{2}{\mathrm{O}}_{3}$, CaO, ${\mathrm{TiO}}_{2}, {\mathrm{Cu}}_{2}\mathrm{O}$, ZnO, ${\mathrm{BaSnO}}_{3}$, and ${\mathrm{BiVO}}_{4}$), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for ${\mathrm{Cu}}_{2}\mathrm{O}$ and ZnO that are traditionally considered to be challenging for both methods.
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