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Crystal structures, elastic, and lattice dynamical properties of BeB2,NaB2,and CaB2from the first principles
(Elsevier, 2012)
Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB2, NaB2, and CaB2 compounds in AlB2, OsB2, and ReB2 structures, respectively. ...
First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
(Taylor& Francis, 2017)
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The ...
First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
(Elsevier, 2012)
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ...
Lattice dynamical properties of TcB 2 compound
(Elsevier, 2012)
The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB 2-type structure (Hex-II) (space group P63/mmc) are investigated ...
Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
(Taylor & Francis Ltd., 2019)
The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
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 ...
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, ...