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Lattice dynamics of thallous chloride
An extended three-body force shell model (ETSM) developed by Singh and Gupta has been applied to investigate the role of three-body forces in lattice-dynamical descriptions of thallous chloride. The results on...
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Article
A three-body interaction potential for molecular solids
A three-body interaction (TBI) potential has been proposed to study the static and dynamic properties of molecular solids. This TBI arises from the variable induced dipoles when the neighbouring molecules over...
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Article
A three-body force shell model calculation of Schottky defect formation energies of ionic crystals with CsCl structure
A three-body force shell model (TSM) for the calculation of Schottky defect formation energies in solids with cesium chloride structure has been developed by incorporating the effects of long-range three-body ...
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Article
Theoretical study of the transverse acoustic phonons of GaSb at high pressure
We have investigated the phonon dispersion curves and one-phonon density of states up to the pressure of 8 GPa using a theoretical model, namely the rigid ion model. The transverse acoustic phonons as a functi...
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Article
First principles study of structural, magnetic and electronic properties of half-metallic CrO2 under pressure
A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, den...
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Article
Theoretical study of phase stability, structural, magnetic, mechanical and thermal behavior of gadolinium-based intermetallic compounds in cubic AuCu3 structure
The phase stability, structural, magnetic, electronic, mechanical and thermal properties of cubic GdX3 (X = In, Sn, Tl and Pb) rare earth intermetallics, which crystallize in AuCu3-type structure, have been inves...
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Article
Density functional investigation on electronic structure and elastic properties of BeX at high pressure
We present an ab initio calculations to investigate the structural, electronic and elastic properties of BeX (X = Co, Ni, Cu and Pd) intermetallic compounds using full potential linearized augmented plane wave...
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Article
Structural, electronic and elastic properties of REIr2 (RE = Sc, Y and La) Laves phase compounds under pressure
The structural, electronic and elastic properties of REIr2 (RE = Sc, Y and La) type Laves phase compounds in C15 structure have been studied using full-potential linearized augmented plane wave method with genera...
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Article
Comparative study of structural, electronic and elastic behavior of OsAl and OsSi in B2 and B20 phases under pressure
The structural, electronic, bonding, elastic and mechanical properties of osmium intermetallic OsX (X = Al and Si) compounds in B2-phase as well as in B20-phase have been studied using full-potential linearized a...
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Article
First-principles investigation of structural, electronic and mechanical properties of some Dysprosium chalcogenides, DyX (X = S, Se and Te)
The structural, electronic and mechanical properties of heavy rare earth (DyX, X = S, Se and Te) chalcogenide compounds, which crystallize in B1 phase, have been investigated for the first time using FP-LAPW meth...