First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4

Physica B Condensed Matter ◽

10.1016/j.physb.2011.09.035 ◽

2011 ◽

Vol 406 (24) ◽

pp. 4604-4607 ◽

Author(s):

Xiancong He ◽

Honglie Shen

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study ◽

Thermo Physical Properties

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Prediction of mechanical and thermo-physical properties of (Nb-Ti-V-Zr)C high entropy ceramics: A first principles study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2020.109859 ◽

2021 ◽

Vol 151 ◽

pp. 109859

Author(s):

Zhihao Huang ◽

Zifeng Li ◽

Dawei Wang ◽

Yufeng Shi ◽

Mufu Yan ◽

...

Keyword(s):

Physical Properties ◽

First Principles ◽

High Entropy ◽

First Principles Study ◽

Thermo Physical Properties

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Phase Stability and Thermo-Physical Properties of Nickel-Aluminum Binary Chemically Disordered Systems via First-Principles Study

Metals and Materials International ◽

10.1007/s12540-019-00568-w ◽

2019 ◽

Author(s):

Zhiqin Wen ◽

Yuhong Zhao ◽

Jianhua Li ◽

Hua Hou

Keyword(s):

Physical Properties ◽

Phase Stability ◽

First Principles ◽

Disordered Systems ◽

Nickel Aluminum ◽

First Principles Study ◽

Thermo Physical Properties

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First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Solid State Communications ◽

10.1016/j.ssc.2020.114160 ◽

2021 ◽

Vol 325 ◽

pp. 114160

Author(s):

Mohammed H. Mohammed ◽

Falah H. Hanoon

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Anticancer Drugs ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

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Influence of Bi doping on physical properties of lead halide perovskites: a comparative first-principles study between CsPbI3 and CsPbBr3

Materials Today Advances ◽

10.1016/j.mtadv.2019.100019 ◽

2019 ◽

Vol 3 ◽

pp. 100019 ◽

Author(s):

Y. Kang ◽

S. Kang ◽

S. Han

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study ◽

Bi Doping ◽

Halide Perovskites ◽

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Physical Properties of III-Antiminodes — a First Principles Study

Communications in Theoretical Physics ◽

10.1088/0253-6102/52/3/28 ◽

2009 ◽

Vol 52 (3) ◽

pp. 527-533 ◽

Author(s):

Rashid Ahmed ◽

Fazal-E-Aleem ◽

S. Javad Hashemifar ◽

Haris Rashid ◽

H Akbarzadeh

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study

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First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03523a ◽

2021 ◽

Author(s):

Md. Didarul Islam Bhuyan ◽

Rana Hossain ◽

Ferdous Ara ◽

Mohammed Abdul Basith

Keyword(s):

Electronic Structure ◽

Physical Properties ◽

Structural Stability ◽

Phase Stability ◽

Ground State ◽

First Principles ◽

Magnetic Behavior ◽

Double Perovskite ◽

First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

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Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study

Journal of Materials Science ◽

10.1007/s10853-019-03622-5 ◽

2019 ◽

Vol 54 (14) ◽

pp. 10284-10296

Author(s):

Hongmei Chen ◽

Yu Cao ◽

Ke Liu ◽

Xiaoma Tao ◽

Yulu Zhou ◽

...

Keyword(s):

Physical Properties ◽

First Principles ◽

Chemical Engineering ◽

First Principles Study

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First-principles study on the physical properties of a layered ZnO with hexagonal α-BN structure

Solid State Communications ◽

10.1016/j.ssc.2016.02.015 ◽

2016 ◽

Vol 233 ◽

pp. 41-45

Author(s):

Y.L. Su ◽

Q.Y. Zhang ◽

J.J. Zhao

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study

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Pressure dependence of thermal physical properties of A-type R 2 O 3 (R=Y, La): A first-principles study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2016.12.001 ◽

2017 ◽

Vol 103 ◽

pp. 49-58 ◽

Author(s):

Y.F. Li ◽

B. Xiao ◽

L. Sun ◽

Y.M. Gao ◽

S.Q. Ma ◽

...

Keyword(s):

Physical Properties ◽

Pressure Dependence ◽

First Principles ◽

First Principles Study ◽

Thermal Physical Properties

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Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study

RSC Advances ◽

10.1039/c5ra08476h ◽

2015 ◽

Vol 5 (66) ◽

pp. 53497-53503 ◽

Author(s):

Jing-Jing Wang ◽

Andreas Hermann ◽

Xiao-Yu Kuang ◽

Yuan-Yuan Jin ◽

Cheng Lu ◽

...

Keyword(s):

Physical Properties ◽

First Principles ◽

First Principles Study ◽

System A ◽

Exploration of stable stoichiometries of the Rh–Si system.

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