Cr–O杂化在ACrO3（A=La，Y）中的影响：理论研究

IF 1.8 4区物理与天体物理 Q3 PHYSICS, APPLIED

Modern Physics Letters B Pub Date : 2023-08-31 DOI:10.1142/s0217984923502287

Jeel Swami, A. Dixit, B. Tiwari

{"title":"Cr–O杂化在ACrO3（A=La，Y）中的影响：理论研究","authors":"Jeel Swami, A. Dixit, B. Tiwari","doi":"10.1142/s0217984923502287","DOIUrl":null,"url":null,"abstract":"Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard model using density functional theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and analyzed the hybridization of chromium 3d orbitals and oxygen 2p orbitals and the change in energy bandgaps against the Hubbard energy. The bond length and bond angle affect significantly the orbital contributions of Cr-3d and O-2p electrons for both the system. We noticed that the Cr–O hybridization affects the orbital degeneracy and is substantiated with partial density of states. These results emphasize the contribution of Hubbard energy in correlated electron systems.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":" ","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Impact of Cr–O hybridization in ACrO3(A = La, Y): A theoretical investigation\",\"authors\":\"Jeel Swami, A. Dixit, B. Tiwari\",\"doi\":\"10.1142/s0217984923502287\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard model using density functional theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and analyzed the hybridization of chromium 3d orbitals and oxygen 2p orbitals and the change in energy bandgaps against the Hubbard energy. The bond length and bond angle affect significantly the orbital contributions of Cr-3d and O-2p electrons for both the system. We noticed that the Cr–O hybridization affects the orbital degeneracy and is substantiated with partial density of states. These results emphasize the contribution of Hubbard energy in correlated electron systems.\",\"PeriodicalId\":18570,\"journal\":{\"name\":\"Modern Physics Letters B\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2023-08-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Modern Physics Letters B\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1142/s0217984923502287\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Modern Physics Letters B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1142/s0217984923502287","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}

引用次数: 0

摘要

利用密度泛函理论，用Hubbard模型研究了自旋极化反铁磁ACrO3（A=La，Y）的电子性质。使用不同的哈伯德能量研究了这两个同构系统，并分析了铬3d轨道和氧2p轨道的杂化以及能带隙相对于哈伯德能量的变化。键长和键角显著影响Cr-3d和O-2p电子对这两个系统的轨道贡献。我们注意到Cr–O杂化影响轨道简并性，并用部分态密度证实了这一点。这些结果强调了哈伯德能量在相关电子系统中的贡献。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Impact of Cr–O hybridization in ACrO3(A = La, Y): A theoretical investigation

Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard model using density functional theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and analyzed the hybridization of chromium 3d orbitals and oxygen 2p orbitals and the change in energy bandgaps against the Hubbard energy. The bond length and bond angle affect significantly the orbital contributions of Cr-3d and O-2p electrons for both the system. We noticed that the Cr–O hybridization affects the orbital degeneracy and is substantiated with partial density of states. These results emphasize the contribution of Hubbard energy in correlated electron systems.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Modern Physics Letters B 物理-物理：凝聚态物理

CiteScore

3.70

自引率

10.50%

发文量

235

审稿时长

5.9 months

期刊介绍： MPLB opens a channel for the fast circulation of important and useful research findings in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low-dimensional materials. The journal also contains a Brief Reviews section with the purpose of publishing short reports on the latest experimental findings and urgent new theoretical developments.