Insight into electronic structure, magnetic, mechanical and thermodynamic properties of double perovskite Ba 2 MgReO 6 : A first-principles investigation

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

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First principles insight into the structural, electronic, optical and thermodynamic properties of CsPb2Br5 compound

Chemical Physics ◽

10.1016/j.chemphys.2020.110704 ◽

2020 ◽

Vol 533 ◽

pp. 110704 ◽

Cited By ~ 2

Author(s):

D.M. Hoat ◽

Mosayeb Naseri ◽

R. Ponce-Pérez ◽

J.F. Rivas-Silva ◽

Gregorio H. Cocoletzi

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Insight Into

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First-principles Study on Effect of Pressure and Temperature on Mechanical, Thermodynamic Properties, and Electronic Structure of Ni3Al Alloy

Rare Metal Materials and Engineering ◽

10.1016/s1875-5372(19)30013-x ◽

2018 ◽

Vol 47 (12) ◽

pp. 3651-3658

Author(s):

Niu Xiaofeng ◽

Huang Zhiwei ◽

Yan Peiwen ◽

Wang Baojian ◽

Song Zhenliang ◽

...

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

First Principles ◽

Effect Of Pressure ◽

First Principles Study ◽

Ni3al Alloy

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Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

Journal of Materials Research ◽

10.1557/jmr.2017.289 ◽

2017 ◽

Vol 32 (19) ◽

pp. 3642-3649 ◽

Cited By ~ 4

Author(s):

Yong Pan ◽

Yuanhua Lin

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Alloying Elements ◽

First Principles Calculations ◽

Image Position ◽

Insight Into

Abstract

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Electronic structure and thermodynamic properties of millerite NiS from first principles: Complex fermi surface and large thermal expansion coefficient

Computational Materials Science ◽

10.1016/j.commatsci.2013.11.048 ◽

2014 ◽

Vol 83 ◽

pp. 412-417 ◽

Cited By ~ 8

Author(s):

Wei-Bing Zhang ◽

Jie Li ◽

Xin-Hai Liu ◽

Bi-Yu Tang

Keyword(s):

Thermal Expansion ◽

Electronic Structure ◽

Thermodynamic Properties ◽

Fermi Surface ◽

Thermal Expansion Coefficient ◽

Expansion Coefficient ◽

First Principles

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Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system from first-principles calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2015.07.009 ◽

2015 ◽

Vol 86 ◽

pp. 177-185 ◽

Cited By ~ 12

Author(s):

Shuai Liu ◽

Yongzhong Zhan ◽

Junyan Wu ◽

Xuanchen Wei

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Intermetallic Phases ◽

First Principles Calculations ◽

Insight Into

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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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