Structural and Electronic Properties of Sr2CoO2Cl2

Hong Gui; Xin Li; Wenxing Lv; Zhenjie Zhao; Wenhui Xie

doi:10.1007/s11664-016-4707-y

Structural and Electronic Properties of Sr₂CoO₂Cl₂

Hong Gui^*
, Xin Li
, Wenxing Lv
, Zhenjie Zhao
, Wenhui Xie

^*此作品的通讯作者

East China Normal University

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

We report on a first-principles study of Sr₂CoO₂Cl₂ which contains CoO₂ square planes separated by SrCl layers.Our results reveal that its striking behavior relies on the occupation of the 3d d_xz/d_yz orbitals of high-spin Co. Such an electronic state avoids Jahn–Teller effects, which cause electrostatic and hybridization effects. Therefore, it is easier to distinguish the shift of orbital arrangement with the variation of the Co-Cl distance and the Co-O distance.

源语言	英语
页（从-至）	4843-4846
页数	4
期刊	Journal of Electronic Materials
卷	45
期	10
DOI	https://doi.org/10.1007/s11664-016-4707-y
出版状态	已出版 - 1 10月 2016
已对外发布	是

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title = "Structural and Electronic Properties of Sr2CoO2Cl2 ",

abstract = "We report on a first-principles study of Sr2CoO2Cl2 which contains CoO2 square planes separated by SrCl layers.Our results reveal that its striking behavior relies on the occupation of the 3d dxz/dyz orbitals of high-spin Co. Such an electronic state avoids Jahn–Teller effects, which cause electrostatic and hybridization effects. Therefore, it is easier to distinguish the shift of orbital arrangement with the variation of the Co-Cl distance and the Co-O distance.",

keywords = "Electrical properties, Jahn–Teller effects, antiferromagnets, crystal structure, semiconductors",

author = "Hong Gui and Xin Li and Wenxing Lv and Zhenjie Zhao and Wenhui Xie",

note = "Publisher Copyright: {\textcopyright} 2016, The Minerals, Metals \& Materials Society.",

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doi = "10.1007/s11664-016-4707-y",

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TY - JOUR

T1 - Structural and Electronic Properties of Sr2CoO2Cl2

AU - Gui, Hong

AU - Li, Xin

AU - Lv, Wenxing

AU - Zhao, Zhenjie

AU - Xie, Wenhui

PY - 2016/10/1

Y1 - 2016/10/1

N2 - We report on a first-principles study of Sr2CoO2Cl2 which contains CoO2 square planes separated by SrCl layers.Our results reveal that its striking behavior relies on the occupation of the 3d dxz/dyz orbitals of high-spin Co. Such an electronic state avoids Jahn–Teller effects, which cause electrostatic and hybridization effects. Therefore, it is easier to distinguish the shift of orbital arrangement with the variation of the Co-Cl distance and the Co-O distance.

AB - We report on a first-principles study of Sr2CoO2Cl2 which contains CoO2 square planes separated by SrCl layers.Our results reveal that its striking behavior relies on the occupation of the 3d dxz/dyz orbitals of high-spin Co. Such an electronic state avoids Jahn–Teller effects, which cause electrostatic and hybridization effects. Therefore, it is easier to distinguish the shift of orbital arrangement with the variation of the Co-Cl distance and the Co-O distance.

KW - Electrical properties

KW - Jahn–Teller effects

KW - antiferromagnets

KW - crystal structure

KW - semiconductors

UR - https://www.scopus.com/pages/publications/84974807327

U2 - 10.1007/s11664-016-4707-y

DO - 10.1007/s11664-016-4707-y

M3 - 文章

AN - SCOPUS:84974807327

SN - 0361-5235

VL - 45

SP - 4843

EP - 4846

JO - Journal of Electronic Materials

JF - Journal of Electronic Materials

IS - 10

ER -

Structural and Electronic Properties of Sr2CoO2Cl2

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Structural and Electronic Properties of Sr₂CoO₂Cl₂