First principles electronic structure and optical properties of the Zintl compound Eu3In2P4

被引：21

作者：

Singh, Nirpendra ^{[1
]}

Schwingenschloegl, Udo ^{[1
]}

机构：

[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 508卷 / 1-3期

关键词：

COLOSSAL MAGNETORESISTANCE; MAGNETIC-PROPERTIES; PHASE; TRANSITIONS; CHAINS;

D O I：

10.1016/j.cplett.2011.04.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have performed full-potential calculations of the electronic structure and optical properties of the newly found Zintl compound Eu3In2P4. Eu3In2P4 turns out to be a small gap semiconductor with an energy gap of 0.42 eV, which is in agreement with the experimental value of 0.452 eV. The peaks of the optical spectra originate mainly from transitions between occupied Eu 4f states in the valence band and unoccupied Eu 5d states in the conduction band. A considerable anisotropy is observed for the parallel and perpendicular components in the frequency dependent optical spectra. The spectral features are explained in terms of the band structure. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：29 / 32

页数：4

共 50 条

[41] First-principles calculation on the structure stability, elastic properties and electronic structure of P-doped Mg2Si
Li, Yingmin
Ma, Tianyu
Ren, Yuyan
Liu, Tongyu
Zou, Xue
MATERIALS RESEARCH EXPRESS, 2020, 7 (03)
[42] Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles
黄海铭
罗时军
姚凯伦
CommunicationsinTheoreticalPhysics, 2010, 54 (11) : 938 - 942
[43] Investigations on electronic, magnetic, and optical properties of MnFe2O4 through first-principles calculations
Nguyen, Thi Dieu Hien
Lin, Ming-Fa
Hsu, Wen-Dung
COMPUTATIONAL MATERIALS SCIENCE, 2024, 235
[44] Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles
Huang Hai-Ming
Luo Shi-Jun
Yao Kai-Lun
COMMUNICATIONS IN THEORETICAL PHYSICS, 2010, 54 (05) : 938 - 942
[45] First-principles prediction of the electronic, magnetic and optical properties of N, P, As-doped marcasite FeS2
Tian, Xing-Hua
Zhang, Jian-Min
MATERIALS CHEMISTRY AND PHYSICS, 2020, 239
[46] First-principles investigation of the influence of point defect on the electronic and optical properties of α-Ga2O3
Pan, Yong
INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2022, 46 (09) : 13070 - 13078
[47] Comprehensive Analysis of the Structural, Electronic, Elastic, and Optical Properties of SrS Compound Under Pressure: First-Principles Calculations
Meliani, K.
Haireche, S.
Bouchenafa, M.
Elbaa, M.
Douakh, S.
Chiker, R.
BRAZILIAN JOURNAL OF PHYSICS, 2024, 54 (02)
[48] First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe2P4O12
Rerksompus, Pathompong
Sarasamak, Kanoknan
Boonchom, Banjong
Thanomngam, Pitiporn
FERROELECTRICS, 2015, 482 (01) : 113 - 120
[49] First principles study of structural, electronic and optical properties of Pb doped SrHfO3
Luo, Benhua
Wang, Xueye
Zhang, Yu
Xia, Yong
MATERIALS CHEMISTRY AND PHYSICS, 2012, 133 (2-3) : 857 - 862
[50] Electronic structure and optical properties of α-RDX crystal under pressure from first-principles calculations
Cheng, Heping
Huang, Zhimeng
Chen, Tunan
MOLECULAR PHYSICS, 2016, 114 (12) : 1931 - 1938

← 1 2 3 4 5 →