Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation

Condensed Matter Physics ◽

10.5488/cmp.15.13705 ◽

2012 ◽

Vol 15 (1) ◽

pp. 13705 ◽

Author(s):

Wang ◽

Cao ◽

Huang ◽

Huang

Keyword(s):

Pressure Dependence ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Zinc Blende ◽

Dynamical Properties

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The dielectric and dynamical properties of zinc-blende BN, AlN and GaN from first-principle calculation

Science in China Series G ◽

10.1007/s11433-008-0110-x ◽

2008 ◽

Vol 51 (8) ◽

pp. 1037-1045 ◽

Author(s):

HuanYou Wang ◽

Hui Xu ◽

NingDan Zhang ◽

PengHua Zhang

Keyword(s):

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Zinc Blende ◽

Dynamical Properties

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The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler alloy Zr 2 MnGa

Computational Condensed Matter ◽

10.1016/j.cocom.2018.02.003 ◽

2018 ◽

Vol 15 ◽

pp. 61-68 ◽

Author(s):

Pratik D. Patel ◽

Satyam Shinde ◽

Sanjay D. Gupta ◽

Shweta D. Dabhi ◽

Prafulla K. Jha

Keyword(s):

Heusler Alloy ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Dynamical Properties

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Pressure dependence of effective Coulomb interaction parameters in BaFe2As2 by first-principle calculation

Physica C Superconductivity ◽

10.1016/j.physc.2018.02.043 ◽

2018 ◽

Vol 548 ◽

pp. 61-64 ◽

Author(s):

M. Aghajani ◽

H. Hadipour ◽

M. Akhavan

Keyword(s):

Coulomb Interaction ◽

Pressure Dependence ◽

Interaction Parameters ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

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First-principle calculation of the optical properties of zinc-blende Zn1−xCdxSySe1−y

Physica B Condensed Matter ◽

10.1016/j.physb.2009.09.102 ◽

2010 ◽

Vol 405 (2) ◽

pp. 763-769 ◽

Author(s):

A. Boukortt ◽

S. Berrah ◽

R. Hayn ◽

A. Zaoui

Keyword(s):

Optical Properties ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

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The energetic characteristics of surface atoms in Cu clusters: Size and site consideration by first-principle calculation

Vacuum ◽

10.1016/j.vacuum.2020.109971 ◽

2021 ◽

Vol 184 ◽

pp. 109971

Author(s):

S. Zhang ◽

H. Li

Keyword(s):

First Principle ◽

Principle Calculation ◽

First Principle Calculation

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Crystal Field and First Principle Calculation of Optical and Electronic Properties of ZnCr[sub 2]O[sub 4] Spinel

10.1063/1.3647068 ◽

2011 ◽

Author(s):

N. M. Avram ◽

M. G. Brik ◽

C. N. Avram ◽

A. S. Gruia ◽

Madalin Bunoiu ◽

...

Keyword(s):

Electronic Properties ◽

Crystal Field ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Optical And Electronic Properties

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Determination of hole mobility in polyethylene: First principle calculation based on Marcus theory

2015 IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP) ◽

10.1109/ceidp.2015.7352018 ◽

2015 ◽

Author(s):

Masahiro Sato ◽

Akiko Kumada ◽

Kunihiko Hidaka ◽

Toshiyuki Hirano ◽

Fumitoshi Sato

Keyword(s):

Hole Mobility ◽

Marcus Theory ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

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A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

Journal of Applied Physics ◽

10.1063/1.5083666 ◽

2019 ◽

Vol 125 (9) ◽

pp. 094302

Author(s):

H. Li ◽

H. N. Du ◽

X. W. He ◽

Y. Y. Shen ◽

H. X. Zhang ◽

...

Keyword(s):

Bond Energy ◽

First Principle ◽

Single Bond ◽

Principle Calculation ◽

First Principle Calculation

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First principle calculation of oxygen adsorption on a (1 0 0) silicon surface — First stages of the thermal oxidation

Computational Materials Science ◽

10.1016/s0927-0256(97)00171-7 ◽

1998 ◽

Vol 10 (1-4) ◽

pp. 94-98 ◽

Author(s):

A. Estève ◽

M.Djafari Rouhani ◽

D. Estève

Keyword(s):

Thermal Oxidation ◽

Silicon Surface ◽

Oxygen Adsorption ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

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First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.652-654.554 ◽

2013 ◽

Vol 652-654 ◽

pp. 554-558

Author(s):

Xin Min Min ◽

Xuchao Wang

Keyword(s):

Thermoelectric Property ◽

Variation Method ◽

First Principle ◽

Direct Relation ◽

Discrete Variation ◽

Principle Calculation ◽

First Principle Calculation ◽

Binary Oxides ◽

La Doped ◽

Layered Cobaltite

The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca2CoO3 layer. Therefore, the semiconductor, or thermoelectric property of Ca3Co4O9 should be mainly from Ca2CoO3 layer, but have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.

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