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Toplam kayıt 21, listelenen: 1-10
Ab initio calculations of martensitic phase behavior in Ni2FeGa magnetic shape memory alloys
(Elsevier Science Sa, 2014)
A series of spin polarized energy calculations based on density functional theory (DFT) have been carried out to investigate the structural, magnetic, electronic and mechanical properties of Ni2FeGa magnetic shape memory ...
Significant effect of stacking on the electronic and optical properties of few-layer black phosphorus
(Amer Physical Soc, 2015)
The effect of the number of stacking layers and the type of stacking on the electronic and optical properties of bilayer and trilayer black phosphorus are investigated by using first-principles calculations within the ...
Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study
(Amer Inst Physics, 2014)
Using density functional theory, we obtain the mechanical and thermal properties of MX2 monolayers (where M = Cr, Mo, W and X = O, S, Se, Te). The C-centered phonon frequencies (i.e., A(1), A(2)'', E ', and E ''), relative ...
Equilibrium limit of thermal conduction and boundary scattering in nanostructures
(Amer Inst Physics, 2014)
Determining the lattice thermal conductivity (kappa) of nanostructures is especially challenging in that, aside from the phonon-phonon scattering present in large systems, the scattering of phonons from the system boundary ...
In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions
(IOP Publishing LTD, 2018)
There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the ...
Promising thermoelectric properties of phosphorenes
(IOP Publishing LTD, 2016)
Electronic, phononic, and thermoelectric transport properties of single layer black-and blue-phosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing ...
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules
(American Chemical Society, 2019)
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, ...
MXenes/graphene heterostructures for Li battery applications: a first principles study
(Royal Soc Chemistry, 2018)
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this ...
Peculiar Piezoelectric Properties of Soft Two-Dimensional Materials
(American Chemical Society, 2016)
Group II-VI 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 first principles ...
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers
(Royal Soc Chemistry, 2018)
The newest members of a two-dimensional material family, involving transition metal carbides and nitrides (called MXenes), have garnered increasing attention due to their tunable electronic and thermal properties depending ...