First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi2O6

Hongping Li; Shuai Liu; Lin Chen; Changsheng Li; Zhongchang Wang

doi:10.1016/j.physe.2015.01.038

First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi₂O₆

Hongping Li^*
, Shuai Liu
, Lin Chen
, Changsheng Li
, Zhongchang Wang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

We perform a first-principles investigation of the electronic structures and magnetic properties of a double perovskite CaFeTi₂O₆, in which one Fe²⁺ ion is in a square-planar coordination and the other is in a tetrahedral coordination. We show that the ferromagnetic and antiferromagnetic states of CaFeTi₂O₆ are energetically competitive with the Fe²⁺ in a high-spin state. The oxide is also found to show a half-metallic character, which is attributed to the different orbital occupations of the Fe²⁺ ions. In addition, the energy degeneracy of the 3d_xz and 3d_yz orbitals in the square-planar Fe²⁺ is found to play a crucial role in realizing the half metallicity.

Original language	English
Pages (from-to)	133-137
Number of pages	5
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	69
DOIs	https://doi.org/10.1016/j.physe.2015.01.038
State	Published - May 2015
Externally published	Yes

Keywords

Double perovskite
Electron correlation
First-principles
Half-metal

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10.1016/j.physe.2015.01.038

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title = "First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi2O6",

abstract = "We perform a first-principles investigation of the electronic structures and magnetic properties of a double perovskite CaFeTi2O6, in which one Fe2+ ion is in a square-planar coordination and the other is in a tetrahedral coordination. We show that the ferromagnetic and antiferromagnetic states of CaFeTi2O6 are energetically competitive with the Fe2+ in a high-spin state. The oxide is also found to show a half-metallic character, which is attributed to the different orbital occupations of the Fe2+ ions. In addition, the energy degeneracy of the 3dxz and 3dyz orbitals in the square-planar Fe2+ is found to play a crucial role in realizing the half metallicity.",

keywords = "Double perovskite, Electron correlation, First-principles, Half-metal",

author = "Hongping Li and Shuai Liu and Lin Chen and Changsheng Li and Zhongchang Wang",

year = "2015",

month = may,

doi = "10.1016/j.physe.2015.01.038",

language = "英语",

volume = "69",

pages = "133--137",

journal = "Physica E: Low-Dimensional Systems and Nanostructures",

issn = "1386-9477",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi2O6

AU - Li, Hongping

AU - Liu, Shuai

AU - Chen, Lin

AU - Li, Changsheng

AU - Wang, Zhongchang

PY - 2015/5

Y1 - 2015/5

N2 - We perform a first-principles investigation of the electronic structures and magnetic properties of a double perovskite CaFeTi2O6, in which one Fe2+ ion is in a square-planar coordination and the other is in a tetrahedral coordination. We show that the ferromagnetic and antiferromagnetic states of CaFeTi2O6 are energetically competitive with the Fe2+ in a high-spin state. The oxide is also found to show a half-metallic character, which is attributed to the different orbital occupations of the Fe2+ ions. In addition, the energy degeneracy of the 3dxz and 3dyz orbitals in the square-planar Fe2+ is found to play a crucial role in realizing the half metallicity.

AB - We perform a first-principles investigation of the electronic structures and magnetic properties of a double perovskite CaFeTi2O6, in which one Fe2+ ion is in a square-planar coordination and the other is in a tetrahedral coordination. We show that the ferromagnetic and antiferromagnetic states of CaFeTi2O6 are energetically competitive with the Fe2+ in a high-spin state. The oxide is also found to show a half-metallic character, which is attributed to the different orbital occupations of the Fe2+ ions. In addition, the energy degeneracy of the 3dxz and 3dyz orbitals in the square-planar Fe2+ is found to play a crucial role in realizing the half metallicity.

KW - Double perovskite

KW - Electron correlation

KW - First-principles

KW - Half-metal

UR - https://www.scopus.com/pages/publications/84921945753

U2 - 10.1016/j.physe.2015.01.038

DO - 10.1016/j.physe.2015.01.038

M3 - 文章

AN - SCOPUS:84921945753

SN - 1386-9477

VL - 69

SP - 133

EP - 137

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

ER -

First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi₂O₆

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Keywords

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