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DOI | 10.1038/ncomms14446 |
Origin of band gaps in 3d perovskite oxides | |
Varignon, Julien1; Bibes, Manuel1; Zunger, Alex2 | |
2019-04-10 | |
发表期刊 | NATURE COMMUNICATIONS
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ISSN | 2041-1723 |
出版年 | 2019 |
卷号 | 10 |
文章类型 | Article |
语种 | 英语 |
国家 | France; USA |
英文摘要 | With their broad range of properties, ABO(3) transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, Mott vs. charge transfer insulator behaviors, and the amplitude of structural deformation modes including Jahn-Teller in low temperature spin-ordered and high temperature disordered paramagnetic phases. We then provide a classification of the four mechanisms of gap formation and establish DFT as a reliable base platform to study the ground state properties in complex oxides. |
领域 | 资源环境 |
收录类别 | SCI-E |
WOS记录号 | WOS:000463984400007 |
WOS关键词 | CHARGE DISPROPORTIONATION ; ELECTRON CORRELATIONS ; MAGNETIC-PROPERTIES ; TRANSITION ; SYSTEMS ; STATE ; ORDER |
WOS类目 | Multidisciplinary Sciences |
WOS研究方向 | Science & Technology - Other Topics |
URL | 查看原文 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://119.78.100.173/C666/handle/2XK7JSWQ/203204 |
专题 | 资源环境科学 |
作者单位 | 1.Univ Paris Saclay, Univ Paris Sud, CNRS Thales, Unite Mixte Phys, F-91767 Palaiseau, France; 2.Univ Colorado Boulder Colorado, Boulder, CO 80309 USA |
推荐引用方式 GB/T 7714 | Varignon, Julien,Bibes, Manuel,Zunger, Alex. Origin of band gaps in 3d perovskite oxides[J]. NATURE COMMUNICATIONS,2019,10. |
APA | Varignon, Julien,Bibes, Manuel,&Zunger, Alex.(2019).Origin of band gaps in 3d perovskite oxides.NATURE COMMUNICATIONS,10. |
MLA | Varignon, Julien,et al."Origin of band gaps in 3d perovskite oxides".NATURE COMMUNICATIONS 10(2019). |
条目包含的文件 | 条目无相关文件。 |
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