Browsing Department of Physics by Keywords "Calculations"
Now showing items 120 of 20

Adhesive energy, force and barrier height between simple metal surfaces
(1992)Using the selfconsistent field pseudopotential method we calculated the adhesive energy, perpendicular and lateral forces and barrier height between two rigid A1(001) slabs modeling the sample and a blunt tip. We found ... 
Adsorption of group IV elements on graphene, silicene, germanene and stanene: dumbbell formation
(ACS Publications, 20141209)Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using firstprinciples calculations based on density functional theory, here ... 
Atomicscale tipsample interactions and contact phenomena
(1992)Tipsample interactions become crucial owing to increased overlap at small tipsample separation. The potential barrier collapses before the point of maximum attraction on the apex of the tip, but the effective barrier may ... 
Coulomb drag effect in parallel cylindrical quantum wires
(Pergamon Press, 1996)We study the Coulomb drag rate for electrons in two parallel quantum wires. The doublequantum wire structure is modeled for a GaAs material with cylindrical wires having infinite potential barriers. The momentum transfer ... 
Electronic and magnetic properties of zinc blende halfmetal superlattices
(A I P Publishing LLC, 2004)Zinc blende halfmetallic compounds such as CrAs, with large magnetic moments and high Curie temperatures, are promising materials for spintronic applications. We explore layered materials, consisting of alternating ... 
Firstprinciples calculations of Pdterminated symmetrical armchair graphene nanoribbons
(Elsevier, 2013)The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band ... 
Investigation of new twodimensional materials derived from stanene
(Elsevier, 201709)In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in twodimensional (2D) buckled hexagonal stanene structure, are ... 
Isotope Effect and Phonon Softening in Superconducting Borocarbides and Boronitrides
(1998)The isotope effect in the recently disvovered class o superconductors LuNi2B2C and La3Ni2B2N3 is investigated in the context of electronsquezed phonon interaction renormalizing the Nid electronelectron correlations. ... 
Lattice dynamics and elastic properties of lanthanum monopnictides
(2008)In this study, first principles calculation results of the second order elastic constants and lattice dynamics of two lanthanum monopnictides, LaN and LaBi, which crystallize in rocksalt structure (B1 phase), are presented. ... 
Nstructure based on InAs/AlSb/GaSb superlattice photodetectors
(Academic Press, 2015)We have studied the theoretical and experimental properties of InAs/AlSb/GaSb based typeII superlattice (T2SL) pin photodetector called Nstructure. Electronic properties of the superlattice such as HHLH splitting energies ... 
On the stability of Fröhlich bipolarons in spherical quantum dots
(Institute of Physics, 2002)In the strongelectronphononcoupling regime, we retrieve the stability criterion for bipolaron formation in a spherical quantum dot. The model that we use consists of a pair of electrons immersed in a reservoir of bulk ... 
On the structural and electronic properties of Irsilicide nanowires on Si(001) surface
(American Institute of Physics Inc., 2016)Iridium (Ir) modified Silicon (Si) (001) surface is studied with Scanning Tunneling Microscopy/Spectroscopy (STM/STS) and Density Functional Theory (DFT). A model for Irsilicide nanowires based on STM images and abinitio ... 
Peculiar piezoelectric properties of soft twodimensional materials
(American Chemical Society, 201606)Group IIVI semiconductor honeycomb monolayers have a noncentrosymmetric crystal structure and therefore are expected to be important for nano piezoelectric device applications. This motivated us to perform firstprinciples ... 
Phonon confinement and screening effects on the polaron energy in quantum wires
(Institute of Physics Publishing Ltd., 1995)We study the contribution of confined phonons to the polaron energy in quantumwell wires. We use a dispersionless, macroscopic continuum model to describe the phonon confinement in quantum wires of square cross section. ... 
Simplified calculations of bandgap renormalization in quantumwells
(Academic Press, 1996)Nonlinear optical properties of photoexcited semiconductor quantumwells are of interest because of their optoelectronic device application possibilities. Manybody interactions of the optically created electrons and ... 
Spin correlations in a quasionedimensional electron gas
(Elsevier BV, 1996)We study the spin correlations in a quasionedimensional electron gas within the selfconsistentfield approximation (SCFA). Electrons confined in a parabolic potential restricted to have free motion in one space dimension, ... 
Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers
(American Institute of Physics Inc., 2017)In this study, we investigate the structural and electronic properties of MoS2, WS2, and WS2/MoS2 structures encapsulated within hexagonal boron nitride (hBN) monolayers with firstprinciples calculations based on density ... 
Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal
(Elsevier, 201611)In most of the realistic ab initio and model calculations which have appeared on the emission of light from silicon nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. ... 
The tightbinding approach to the corundumstructure d compounds
(Institute of Physics Publishing Ltd., 1994)The analysis of electronic structures has been carried out for the transitionmetal compounds showing the corundumtype crystal symmetry using the suggested tightbinding method for interacting bands. With the selfconsistent ... 
Trapping centers in undoped GaS layered single crystals
(Springer, 2003)Nominally undoped pGaS layered single crystals were grown using the Bridgman technique. Thermally stimulated current measurements in the temperature range 10300 K were performed at a heating rate of 0.10 K/s. The analysis ...