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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. ...
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 ...
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, ...
Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys
(Springer, 2011)
The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic ...
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 ...
First principles study on the structural, electronic, and elastic properties of Na-As systems
(Elsevier, 2011)
We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na-As ...
First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure
(Elsevier, 2012)
In this work, density functional theory calculations on the structural, mechanical, and lattice dynamical properties of AgB2 and AuB2 compounds in AlB2, OsB2, and ReB2 structures are reported. Generalized gradient approximation ...
