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First - Principles studies of CaX (X = In, Tl) intermetalic compounds
(2011)
Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ...
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
(Springer, 2014)
The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal ...
A first-principles studies on TIX (X=P, As)
(Versita, 2008)
We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...
First-principles calculations of the mechanic and vibration properties of AgRE (RE = Ho, Er, Tm) intermetallic compounds under pressure
(IOP Publishing LTD, 2015)
First-principles calculations are used to investigate the structural, elastic and vibration properties of the binary intermetallic compounds AgRE (RE = Ho, Er, Tm) with a B2 (CsCl) structure using density functional theory. ...
Antioxidative and antimicrobial edible chitosan films blended with stem, leaf and seed extracts of Pistacia terebinthus for active food packaging
(Royal Soc Chemistry, 2018)
Methanol extracts of stem, leaf, and seed obtained from Pistacia terebinthus which are rich in phenolic compounds were used for the first time to produce chitosan-based antioxidative and antimicrobial films. All the produced ...
The electronic and optical properties of Zn1-xCaxSe mixed alloys
(Pergamon-Elsevier Science Ltd, 2010)
We have investigated the structural, electronic, and optical properties of Zn1-xCaxSe ternary alloys using first principles calculations within the plane-wave pseudopotential method. Some basic physical properties, such ...
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
(IOP PUBLISHING LTD, 2013)
Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ...
Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2
(Elsevier, 2010)
The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model ...
Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
(PERGAMON-ELSEVIER SCIENCE, 2009)
We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ...
First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga
(IOP Publishing, 2012)
The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame ...
