氧化物
过渡金属
极化子
纳米技术
材料科学
数码产品
记忆电阻器
兴奋剂
电子结构
钥匙(锁)
复合氧化物
工程物理
计算机科学
化学
凝聚态物理
物理
光电子学
物理化学
量子力学
催化作用
电子
冶金
生物化学
计算机安全
作者
Hien Vo,Shenli Zhang,Wennie Wang,Giulia Galli
摘要
Transition metal oxides (TMOs) are an important class of materials with diverse applications, ranging from memristors to photoelectrochemical cells. First-principles calculations are critical for understanding these complex materials at an atomic level and establishing relationships between atomic and electronic structures, particularly for probing quantities difficult or inaccessible to experiment. Here, we discuss computational strategies used to understand TMOs by focusing on two examples, a photoanode material, BiVO4, and an oxide for low-power electronics, La1−xSrxCoO3. We highlight key aspects required for the modeling of TMOs, namely, the descriptions of how oxygen vacancies, extrinsic doping, the magnetic state, and polaron formation impact their electronic and atomic structures and, consequently, many of the observed properties.
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