First-principles calculations of the electronic structure, chemical bonding, and thermodynamic properties of USiO4

Li Su; Lei Wan; Tao Gao; Bingyun Ao

doi:10.1063/5.0018203

First-principles calculations of the electronic structure, chemical bonding, and thermodynamic properties of USiO4

AIP Advances ◽

10.1063/5.0018203 ◽

2020 ◽

Vol 10 (7) ◽

pp. 075018

Author(s):

Li Su ◽

Lei Wan ◽

Tao Gao ◽

Bingyun Ao

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Chemical Bonding ◽

First Principles ◽

First Principles Calculations

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Electronic structure, optical and dielectric properties of BaTiO3/CaTiO3/SrTiO3 ferroelectric superlattices from first-principles calculations

Journal of Materials Chemistry C ◽

10.1039/c5tc01622c ◽

2015 ◽

Vol 3 (33) ◽

pp. 8625-8633 ◽

Cited By ~ 49

Author(s):

Bingcheng Luo ◽

Xiaohui Wang ◽

Enke Tian ◽

Guowu Li ◽

Longtu Li

Keyword(s):

Electronic Structure ◽

Dielectric Properties ◽

Thermodynamic Properties ◽

First Principles ◽

Lattice Vibrations ◽

First Principles Calculations ◽

Optical Dielectric

The electronic structure, lattice vibrations, and optical, dielectric and thermodynamic properties of BaTiO3/CaTiO3/SrTiO3 (BT/CT/ST) ferroelectric superlattices are calculated by using first-principles calculations.

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Anisotropic elasticity, electronic structure and thermodynamic properties of Al-Fe-Si intermetallic compounds from first principles calculations

Solid State Communications ◽

10.1016/j.ssc.2019.113643 ◽

2019 ◽

Vol 298 ◽

pp. 113643

Author(s):

Yu Guo ◽

Ye Wang ◽

Hongtao Chen ◽

Hongyu Xu ◽

Maoliang Hu ◽

...

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Intermetallic Compounds ◽

First Principles ◽

Anisotropic Elasticity ◽

First Principles Calculations

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Electronic structure, elastic, optical and thermodynamic properties of cubic perovskite NaBaF3 with pressure effects: First-principles calculations

Results in Physics ◽

10.1016/j.rinp.2021.103860 ◽

2021 ◽

Vol 22 ◽

pp. 103860

Author(s):

Zhenhang Jin ◽

Yiman Wu ◽

Song Li ◽

Qingfeng Wu ◽

Shanjun Chen ◽

...

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

First Principles ◽

Pressure Effects ◽

First Principles Calculations

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Influence of vacancy on the mechanical behavior, thermodynamic properties and electronic structure of orthorhombic Ti3Sn from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2021.110178 ◽

2021 ◽

Vol 188 ◽

pp. 110178

Author(s):

Jianbing Yang ◽

Xingzhi Pang ◽

Jie Han ◽

Mingjun Pang ◽

Fenggui Wei ◽

...

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Mechanical Behavior ◽

First Principles ◽

First Principles Calculations

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Structural, elastic, electronic, chemical bonding and thermodynamic properties of CaMg2N2 and SrMg2N2: First-principles calculations

Computational Materials Science ◽

10.1016/j.commatsci.2011.08.009 ◽

2012 ◽

Vol 53 (1) ◽

pp. 204-213 ◽

Cited By ~ 8

Author(s):

K. Haddadi ◽

A. Bouhemadou ◽

S. Bin-Omran

Keyword(s):

Thermodynamic Properties ◽

Chemical Bonding ◽

First Principles ◽

First Principles Calculations ◽

Electronic Chemical

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The electronic structure and thermodynamic properties of Mg2Sn from first-principles calculations

Acta Physica Sinica ◽

10.7498/aps.57.7145 ◽

2008 ◽

Vol 57 (11) ◽

pp. 7145

Author(s):

Liu Na-Na ◽

Song Ren-Bo ◽

Sun Han-Ying ◽

Du Da-Wei

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

First Principles ◽

First Principles Calculations

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Study of electronic structure, elastic properties and thermodynamic properties of three PbTe phases: First-principles calculations

Optik ◽

10.1016/j.ijleo.2021.166533 ◽

2021 ◽

Vol 232 ◽

pp. 166533

Author(s):

Fei Xue ◽

Jihui Wang ◽

Xing Liu ◽

Xigui Sun

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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Electronic Structure and Thermodynamic Properties of the Cubic Antiperovskite Compound InNCe $$_{3}$$ 3 via First-Principles Calculations

International Journal of Thermophysics ◽

10.1007/s10765-013-1434-y ◽

2013 ◽

Vol 34 (3) ◽

pp. 434-449 ◽

Cited By ~ 5

Author(s):

N. Bettahar ◽

D. Nasri ◽

S. Benalia ◽

M. Merabet ◽

B. Abidri ◽

...

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

First Principles ◽

First Principles Calculations

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Theoretical Calculation of Electronic Structure and Chemical Bonding in Tetragonal Phase KNbO3

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.709.80 ◽

2013 ◽

Vol 709 ◽

pp. 80-83 ◽

Cited By ~ 1

Author(s):

Xin Yan Wu ◽

Wei Xiong

Keyword(s):

Electronic Structure ◽

Theoretical Calculation ◽

Band Gap ◽

Chemical Bonding ◽

First Principles ◽

Tetragonal Phase ◽

First Principles Calculations ◽

A Value ◽

Ionic Nature ◽

Covalent Nature

Electronic structure and chemical bonding in tetragonal KNbO3 have been studied by first-principles calculations. The band gap is indirect and a value of 1.64 eV was determined. Chemical bonding feature shows that a significant hybridization between Nb 4d and O 2p states. The bonding between K and NbO3 is mainly ionic nature while covalent nature was confirmed between Nb and O.

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Electronic structure, chemical bonding and optical properties of the nonlinear optical crystal ZnGeP2by first-principles calculations

Physica Scripta ◽

10.1088/0031-8949/91/1/015801 ◽

2015 ◽

Vol 91 (1) ◽

pp. 015801 ◽

Cited By ~ 3

Author(s):

S R Zhang ◽

L H Xie ◽

S D Ouyang ◽

X W Chen ◽

K H Song

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Chemical Bonding ◽

First Principles ◽

Nonlinear Optical ◽

First Principles Calculations ◽

Nonlinear Optical Crystal ◽

Optical Crystal

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