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The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)
(World Scientific Publishing Co Pte Ltd, 2018)
In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are ...
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 effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications
(Pergamon-Elsevıer Scıence Ltd, 2018)
Density functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios ...
Structural determination and physical properties of CuB2 a first principles study
((WITAM-2018), 2018)
The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in ...
Mechanical and vibrational properties of a and ß MgAl2Ge2 compound Abinitio study
((WITAM-2018), 2018)
MgAl2Ge2 compound is in the hexagonal P63/mmc (α) and trigonal P-3m1 (β) structures. We have been used strass-strain method to predict the second order elastic constants (Cij) and perturbation theory for the vibrational ...
The first principle study on the Holmium oxonitridosilicate Ho3Si5N9O Compound Mechanical and electronic properties
((WITAM-2018, 2018)
We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the
Ho3Si5N9O compound in the orthorhombic Pbcm structure (Space Group No:57, Z=4). The DFT-PBE and PPPAW approaches ...
The mechanical and anisotropy properties of alpha RuCl3 compound
((WITAM-2018), 2018)
The recent study showed that the low-temperature crystal structure is described by space group C2/m with lattice parameters a=5.981 Å, b=10.354 Å, c=6.014 Å, and β=108.800. Also, the recent theoretical paper described spin ...
A first principles study on the orthorhombic ScNiAl3
((WITAM-2018), 2018)
We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the ScNiAl3 compound in orthorhombic Pnma structure (Spg No:62). The pseudopotential plane-wave approach is used based ...
Ab initio study of structural and mechanical properties of two dimensional Mo2ScC2
(WITAM-2018, 2018)
"MXene", a new class of two dimensional materials, has attracted considerable research interest due to its outstanding physical properties as well as promising technological applications. In this work, the structural, and ...
The first principles structural study on the Barium Oxonitrido silicate BaSi4O6N2 compound
((WITAM-2018), 2018)
By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it’s crystal ...
