Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations

被引：0

作者：

隋鹏飞 ^{[1
]}

戴振宏 ^{[1
]}

张晓玲 ^{[2
]}

赵银昌 ^{[3
]}

机构：

[1] Computational Physics Laboratory,Institute Opto-Electronic Information Technology,Yantai University

[2] Institute of Theoretical Physics,Chinese Academy of Sciences

[3] Department of Physics,Tsinghua University

来源：

Chinese Physics Letters | 2015年 / 07期

关键词：

LDA; GGA; Electronic Structure and Optical Properties in Uranium Dioxide:the First Principle Calculations;

D O I：

暂无

中图分类号：

TL211 [铀及其化合物];

学科分类号：

0805 ; 082702 ;

摘要：

We report a study of the electronic structure and optical properties of uranium dioxide（UO;） based on the ab-initio density-functional theory and using the generalized gradient approximation.To correctly describe the strong correlation between 5f electrons of a uranium atom,we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide.Then we give the structural and electronic properties of the ground state of uranium dioxide.Based on the accurate electronic structure,we calculate the complex dielectric function of UO;and the related optical properties,such as reflectivity,refractive index,extinction index,energy loss spectra,and absorption coefficient.

引用

页码：126 / 130

页数：5

共 50 条

[21] First principal calculations of electronic, optical and magnetic properties of cubic K1-xYxNbO3(Y = Fe, Ni)
Jameel, Muhammad Hasnain
Xu, Tete
Jiang, Zhen-Yi
Bin Agam, Mohd Arif
Roslan, Muhammad Sufi
Farhina, Afroj
Hamzah, Maytham Qabel
Rafique, Faiza
PHYSICA SCRIPTA, 2021, 96 (12)
[22] An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO4 cluster by first-principles calculations
Baaalla, N.
Absike, H.
Ammari, Y.
Hlil, E. K.
Masrour, R.
Benyoussef, A.
El Kenz, A.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2022, 46 (07) : 9586 - 9601
[23] STRUCTURAL, MECHANICAL AND THERMODYNAMIC PROPERTIES UNDER PRESSURE EFFECT OF RUBIDIUM TELLURIDE: FIRST PRINCIPLE CALCULATIONS
Bidai, K.
Ameri, M.
Ameri, I.
Bensaid, D.
Slamani, A.
Zaoui, A.
Al-Douri, Y.
ARCHIVES OF METALLURGY AND MATERIALS, 2017, 62 (02) : 865 - 871
[24] First-principle calculation of the electronic structure, DOS and effective mass TlInSe2
Ismayilova, N. A.
Orudzhev, G. S.
Jabarov, S. H.
MODERN PHYSICS LETTERS B, 2017, 31 (14):
[25] First-principles calculations to investigate structural, elastic, electronic and optical properties of A2OsH6 for storage hydrogen and optoelectronic devices
Menakh, Sarra
Daoudi, B.
Boukraa, A.
Ferkous, Khaled
COMPUTATIONAL CONDENSED MATTER, 2022, 31
[26] Ab initio calculations of the structural, electronic and optical properties of BeSiP2 ternery chalcopyrite
Ziani, Nacera Si
Bouhani-Benziane, Hamida
Baira, Melouka
Sahnoun, Mohammed
Belfedal, Abd El Kader
Bekhti-Siad, Amara
2017 5TH INTERNATIONAL CONFERENCE ON ELECTRICAL ENGINEERING - BOUMERDES (ICEE-B), 2017,
[27] Electronic and Magnetic Properties of Ru2FeSi1−xGex Alloys in B2 Structure: a First-Principle Study
S. Belhachi
Journal of Superconductivity and Novel Magnetism, 2018, 31 : 1155 - 1159
[28] Ab initio calculations of the electronic and optical properties of 1T-HfX2 compounds
Reshak, AH
Auluck, S
PHYSICA B-CONDENSED MATTER, 2005, 363 (1-4) : 25 - 31
[29] ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Co2YZ (Y = Cr, Z = Al, Ga) TYPE HEUSLER COMPOUNDS: A FIRST PRINCIPLE STUDY
Rai, D. P.
Shankar, A.
Sandeep
Ghimire, M. P.
Thapa, R. K.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2012, 26 (08):
[30] First-principle studies of the structural, electronic and optical properties of the intermetallics semiconducting compounds RuAl2, RuGa2 and OsAl2
Laksari, S.
Khatir, R.
Rozale, H.
Mebsout, R.
Mokadem, A.
Sayede, A.
Chahed, A.
Benhelal, O.
COMPUTATIONAL MATERIALS SCIENCE, 2012, 61 : 20 - 26

← 1 2 3 4 5 →