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Ab initio study on hypothetical silver nitride
(2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
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 ...
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 ...
Physical properties of ternary thallium chalcogenes Tl2 MQ 3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations
(IOP Publishing, 2019)
We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ...
Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds
(Elsevier, 2011)
We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...
Thermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study
(Springer, 2015)
Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...
Structural, elastic, and lattice dynamical properties of YB2 compound
(Elsevier, 2011)
In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density ...
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
(Elsevier, 2010)
First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ...
The structural, electronic and optical properties of CdxZn1-xSe ternary alloys
(Elsevier, 2011)
The structural, electronic, and optical properties of CdxZn1-xSe alloys are investigated using the first-principles plane-wave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk ...
Structural, electronic and mechanical properties of W1-xTcxB2 alloys
(Pergamon-Elsevier Science, 2013)
A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory ...