First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe

Duan He;  Chen Xiao-Shuang;  Sun Li-Zhong;  Zhou Xiao-Hao;  Lu Wei

doi:10.7498/aps.54.5293

First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe

Acta Physica Sinica ◽

10.7498/aps.54.5293 ◽

2005 ◽

Vol 54 (11) ◽

pp. 5293

Author(s):

Duan He ◽

Chen Xiao-Shuang ◽

Sun Li-Zhong ◽

Zhou Xiao-Hao ◽

Lu Wei

Keyword(s):

Effective Mass ◽

Structural Properties ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende

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Tuning the electronic, optical and structural properties of GaS/C2N van der Waals heterostructure for photovoltaic application: first-principle calculations

SN Applied Sciences ◽

10.1007/s42452-020-2091-y ◽

2020 ◽

Vol 2 (3) ◽

Cited By ~ 5

Author(s):

Seiso Emmanuel Tsoeu ◽

Francis Opoku ◽

Penny Poomani Govender

Keyword(s):

Structural Properties ◽

Van Der Waals ◽

First Principle ◽

First Principle Calculations ◽

Photovoltaic Application ◽

Van Der Waals Heterostructure

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Structural and electronic properties of zinc blende BxAl1−xNyP1−y quaternary alloys via ﬁrst-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2011.10.056 ◽

2012 ◽

Vol 407 (3) ◽

pp. 426-432 ◽

Cited By ~ 11

Author(s):

A. Abdiche ◽

R. Baghdad ◽

R. Khenata ◽

R. Riane ◽

Y. Al-Douri ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Quaternary Alloys ◽

First Principle Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

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First-principle calculations of dilute nitride GaP1−xNx alloy in zinc-blende structures

Physica B Condensed Matter ◽

10.1016/j.physb.2011.09.135 ◽

2012 ◽

Vol 407 (1) ◽

pp. 112-115 ◽

Cited By ~ 3

Author(s):

Yingce Yan ◽

Qi Wang ◽

Xia Zhang ◽

Wei Shu ◽

Junshuai Li ◽

...

Keyword(s):

Dilute Nitride ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende

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Structural Properties of Scandium Chalcogenides via First Principle Calculations

Journal of Physics Conference Series ◽

10.1088/1742-6596/1531/1/012047 ◽

2020 ◽

Vol 1531 ◽

pp. 012047

Author(s):

Pavas ◽

Neha Munjal ◽

Agnibha Das Majumdar ◽

Uma Kamboj ◽

Ankit Kumar

Keyword(s):

Structural Properties ◽

First Principle ◽

First Principle Calculations

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First-principle calculations of the structure and elastic properties of GaAs under pressure

Canadian Journal of Physics ◽

10.1139/p08-134 ◽

2009 ◽

Vol 87 (2) ◽

pp. 153-159 ◽

Cited By ~ 1

Author(s):

Hong-Ling Cui ◽

Fen Luo ◽

Xiang-Rong Chen ◽

Guang-Fu Ji

Keyword(s):

First Principles ◽

Density Functional ◽

First Principle ◽

Pressure Derivative ◽

Functional Theory ◽

Plane Wave Method ◽

First Principle Calculations ◽

Zinc Blende ◽

Debye Temperatures ◽

Theoretical Results

A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende GaAs (ZB–GaAs), rocksalt GaAs (RS–GaAs), CsCl–GaAs, NiAs–GaAs, and wurtzite GaAs (WZ–GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.

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Lattice dynamics properties of XAs (X=Al, Ga and In) with zinc-blende structure from first-principle calculations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2012.03.010 ◽

2012 ◽

Vol 73 (8) ◽

pp. 1034-1039 ◽

Cited By ~ 2

Author(s):

Xingxiu Li ◽

Xiaoma Tao ◽

Ran Li ◽

Hongmei Chen ◽

Yifang Ouyang ◽

...

Keyword(s):

Lattice Dynamics ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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Magnetism induced by nonmagnetic dopants in zinc-blende SiC: First-principle calculations

Science China Physics Mechanics and Astronomy ◽

10.1007/s11433-010-0085-2 ◽

2010 ◽

Vol 53 (1) ◽

pp. 1-10 ◽

Cited By ~ 22

Author(s):

ZhaoQing Liu ◽

Jun Ni

Keyword(s):

First Principle ◽

First Principle Calculations ◽

Zinc Blende

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Structural, magnetic properties and phase stability of CrAs in the zinc-blende structure: Investigated by first principle calculations and Monte Carlo simulation

Solid State Communications ◽

10.1016/j.ssc.2020.114101 ◽

2021 ◽

Vol 323 ◽

pp. 114101

Author(s):

A. Azouaoui ◽

M. El haoua ◽

N. Benzakour ◽

A. Hourmatallah ◽

K. Bouslykhane

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Magnetic Properties ◽

Phase Stability ◽

First Principle ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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On the perfect MgH2(–Nb,–Zr) systems and the influence of vacancy-like defects on their structural properties. A self-consistent first principle calculations study of the electron and positron parameters

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2012.12.121 ◽

2013 ◽

Vol 556 ◽

pp. 188-197 ◽

Cited By ~ 5

Author(s):

C.R. Luna ◽

E. Germán ◽

C. Macchi ◽

A. Juan ◽

A. Somoza

Keyword(s):

Structural Properties ◽

First Principle ◽

First Principle Calculations ◽

Self Consistent

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The structural and optical properties of ternary mixed crystals In Ga1−As with zinc-blende structure by first-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2019.05.042 ◽

2019 ◽

Vol 569 ◽

pp. 87-95

Author(s):

Y. Mao ◽

X.X. Liang ◽

G.J. Zhao ◽

T.L. Song

Keyword(s):

Optical Properties ◽

Mixed Crystals ◽

First Principle ◽

Structural And Optical Properties ◽

First Principle Calculations ◽

Zinc Blende ◽

Zinc Blende Structure

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