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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 ...
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 ...
Electronic and mechanical properties of the PdN: A first-principles study
(Wiley-V C H Verlag Gmbh, 2010)
The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the ...
Elastic, electronic, and vibrational properties of RhN compound
(Springer, 2010)
The structural, electronic, mechanical, and vibrational properties of 4d transition metal mononitride, RhN, are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the ...
The lattice dynamical and thermo-elastic properties of Rh3X (X = Ti, V) compounds
(Elsevier Ltd., 2010)
Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...
First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
(Taylor & Francis, 2010)
The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, ...
The effects of concentration on the electronic and optical properties in CdxZn1-xS ternary alloys
(Wiley-Blackwell, 2010)
The structural, electronic and optical properties of CdxZn1-xS alloys have been studied using the first-principles plane-wave pseudopotential (PP) method within the local-density approximations (LDAs). The effects of ...
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, elastic, phonon, and thermodynamical properties of the SmX (X = P, Sb, Bi) compounds
(Elsevier, 2010)
A detailed theoretical study of structural, electronic, elastic, phonon, and thermodynamical properties of SmX (X = P, Sb, Bi) compounds is presented by performing ab-initio calculations based on density-functional theory ...
Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
(ELSEVIER SCIENCE BV, 2010)
To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional ...
