Density functional theory study of nitrogen-induced magnetism in rutile TiO2

Qi Jun Liu; Zheng Tang Liu

doi:10.1016/j.mssp.2015.09.014

Density functional theory study of nitrogen-induced magnetism in rutile TiO₂

Qi Jun Liu, Zheng Tang Liu

School of Materials Sience and Engineering

Southwest Jiaotong University

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

2 Scopus citations

Abstract

We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO₂ by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058 eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are mainly responsible for the origin of the ferromagnetism. The polarized holes from the N 2p_π and the Ti 3d (E_g+B_2g) in D4_h induce the π bonding.

Original language	English
Pages (from-to)	257-260
Number of pages	4
Journal	Materials Science in Semiconductor Processing
Volume	41
DOIs	https://doi.org/10.1016/j.mssp.2015.09.014
State	Published - 1 Jan 2016

Keywords

Density-functional theory
Ferromagnetism
N-doping
π bonding

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10.1016/j.mssp.2015.09.014

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title = "Density functional theory study of nitrogen-induced magnetism in rutile TiO2",

abstract = "We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO2 by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058 eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are mainly responsible for the origin of the ferromagnetism. The polarized holes from the N 2pπ and the Ti 3d (Eg+B2g) in D4h induce the π bonding.",

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T1 - Density functional theory study of nitrogen-induced magnetism in rutile TiO2

AU - Liu, Qi Jun

AU - Liu, Zheng Tang

PY - 2016/1/1

Y1 - 2016/1/1

N2 - We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO2 by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058 eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are mainly responsible for the origin of the ferromagnetism. The polarized holes from the N 2pπ and the Ti 3d (Eg+B2g) in D4h induce the π bonding.

AB - We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO2 by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058 eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are mainly responsible for the origin of the ferromagnetism. The polarized holes from the N 2pπ and the Ti 3d (Eg+B2g) in D4h induce the π bonding.

KW - Density-functional theory

KW - Ferromagnetism

KW - N-doping

KW - π bonding

UR - http://www.scopus.com/inward/record.url?scp=84942930613&partnerID=8YFLogxK

U2 - 10.1016/j.mssp.2015.09.014

DO - 10.1016/j.mssp.2015.09.014

M3 - 文章

AN - SCOPUS:84942930613

SN - 1369-8001

VL - 41

SP - 257

EP - 260

JO - Materials Science in Semiconductor Processing

JF - Materials Science in Semiconductor Processing

ER -

Density functional theory study of nitrogen-induced magnetism in rutile TiO₂

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Keywords

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