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with first - principles simulations. Here, we predict by means of the first - principles calculations that PbTa2Se is also a phonon-mediated superconductor. The superconducting temperature Tcis estimated to be ∼7 ...
the bulk samples. Increasing concentration of Na$_2$O reduces the proportion of structural defects. From the vibrational density of states, one concludes that 2M rings have a unique vibrational signature ...
. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic , optical, vibrational and thermodynamic properties of phaBN using first - principles calculations in a density ...
. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic , optical, vibrational and thermodynamic properties of phaBN using first - principles calculations in a density ...
со структурой доломита Ю.Н. Журавлев Кемеровский государственный университет (Кемерово, Россия) First - Principle Studies of the Structural , Electronic , Mechanical, and Vibrational Properties of Double ...
Equilibrium parameters of the crystal lattice are obtained by the methods of density functional theory. The electronic structure and vibrational properties of hypothetical AlSi2P and GaGe2As crystals ...
We calculate the configurations, electronic structures , vibrational properties at the coronene/Ru(0001) interface, and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional ...
as the B3LYP hybrid functional. Crystal structure and chemical bond, elastic properties, equation of state, structural properties under pressure, and vibrational properties are studied . The elastic constants ...
of CaAl2Si2-type structures . Our previous study explores the structural aspects, mechanical behaviors and electronic features of intermetallic MgAl2Ge2. The present work discloses the results of optoelectronic ...
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