Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3: A first-principle study

T. Shen; C. Hu; W. L. Yang; H. C. Liu; X. L. Wei

doi:10.1016/j.mssp.2015.02.015

Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO₃: A first-principle study

T. Shen
, C. Hu
, W. L. Yang
, H. C. Liu
, X. L. Wei^*

^*Corresponding author for this work

Harbin University of Science and Technology
School of Electrical Engineering and Automation, Harbin Institute of Technology

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

59 Scopus citations

Abstract

First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO₃. Also the optimal lattice constants of Pnma orthorhombic YFeO₃ are determined using the generalized gradient approximation (GGA) and GGA+U frameworks with the CASTEP-code. Several magnetic configurations are considered, and the G-type antiferromagnetic state is found to be the ground state with a reduced magnetic moment on Fe³⁺ as observed in YFeO₃. The reflectivity, absorption, dielectric function, refractive index, extinction coefficient and electron energy loss are calculated to gain a complete description of the optical properties of YFeO₃. The calculated absorption of YFeO₃ is in agreement with the experimental values.

Original language	English
Pages (from-to)	114-120
Number of pages	7
Journal	Materials Science in Semiconductor Processing
Volume	34
DOIs	https://doi.org/10.1016/j.mssp.2015.02.015
State	Published - Jun 2015
Externally published	Yes

Keywords

Electronic properties
First-principle
Optical properties
YFeO

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10.1016/j.mssp.2015.02.015

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title = "Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3: A first-principle study",

abstract = "First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO3. Also the optimal lattice constants of Pnma orthorhombic YFeO3 are determined using the generalized gradient approximation (GGA) and GGA+U frameworks with the CASTEP-code. Several magnetic configurations are considered, and the G-type antiferromagnetic state is found to be the ground state with a reduced magnetic moment on Fe3+ as observed in YFeO3. The reflectivity, absorption, dielectric function, refractive index, extinction coefficient and electron energy loss are calculated to gain a complete description of the optical properties of YFeO3. The calculated absorption of YFeO3 is in agreement with the experimental values.",

keywords = "Electronic properties, First-principle, Optical properties, YFeO",

author = "T. Shen and C. Hu and Yang, \{W. L.\} and Liu, \{H. C.\} and Wei, \{X. L.\}",

note = "Publisher Copyright: {\textcopyright} 2015 Elsevier Ltd.",

year = "2015",

month = jun,

doi = "10.1016/j.mssp.2015.02.015",

language = "英语",

volume = "34",

pages = "114--120",

journal = "Materials Science in Semiconductor Processing",

issn = "1369-8001",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3

T2 - A first-principle study

AU - Shen, T.

AU - Hu, C.

AU - Yang, W. L.

AU - Liu, H. C.

AU - Wei, X. L.

PY - 2015/6

Y1 - 2015/6

N2 - First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO3. Also the optimal lattice constants of Pnma orthorhombic YFeO3 are determined using the generalized gradient approximation (GGA) and GGA+U frameworks with the CASTEP-code. Several magnetic configurations are considered, and the G-type antiferromagnetic state is found to be the ground state with a reduced magnetic moment on Fe3+ as observed in YFeO3. The reflectivity, absorption, dielectric function, refractive index, extinction coefficient and electron energy loss are calculated to gain a complete description of the optical properties of YFeO3. The calculated absorption of YFeO3 is in agreement with the experimental values.

AB - First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO3. Also the optimal lattice constants of Pnma orthorhombic YFeO3 are determined using the generalized gradient approximation (GGA) and GGA+U frameworks with the CASTEP-code. Several magnetic configurations are considered, and the G-type antiferromagnetic state is found to be the ground state with a reduced magnetic moment on Fe3+ as observed in YFeO3. The reflectivity, absorption, dielectric function, refractive index, extinction coefficient and electron energy loss are calculated to gain a complete description of the optical properties of YFeO3. The calculated absorption of YFeO3 is in agreement with the experimental values.

KW - Electronic properties

KW - First-principle

KW - Optical properties

KW - YFeO

UR - https://www.scopus.com/pages/publications/84923924034

U2 - 10.1016/j.mssp.2015.02.015

DO - 10.1016/j.mssp.2015.02.015

M3 - 文章

AN - SCOPUS:84923924034

SN - 1369-8001

VL - 34

SP - 114

EP - 120

JO - Materials Science in Semiconductor Processing

JF - Materials Science in Semiconductor Processing

ER -

Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO₃: A first-principle study

Abstract

Keywords

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