Using the density functional theory (DFT) and non-equilibrium Green's function (NEGF)
method, we present a systematic investigation of the structural, magnetic, electronic, and …

With the distinguished properties in electronics, thermal conductivity, optical transparence
and mechanics, graphene has a powerful potential in nanosensors, nano-resonators …

Based on density functional theory the electronic, dynamical stability, magneto-optical,
thermodynamic and phase diagram behavior of VX 2 (X= Po, Se, Te) structures have been …

The electronic properties of the interface between metallic doped zigzag graphene
nanoribbons and perfect graphene nanoribbons are investigated. The density functional …

In this study, we tried to evaluate the application of defected silicene as an electrode in
supercapacitors using density functional theory calculations. Researchers have focused on …

The transport properties and rectification behavior of junctions which contain armchair
graphene nanoribbons (AGNRs) with double vacancy defects or nitrogen-doped in three …

The effect of vacancy defects on electrons transport behavior of the alpha-armchair
graphyne nanoribbons has been studied by density-functional tight-binding and non …

By applying non-equilibrium Green's functions (NEGF) in combination with tight-binding (TB)
model, the electronic transport properties of pristine and defected zigzag α-graphyne …

The low-index surfaces and defect structures of perovskite zinc stannate (ZTO) were studied
based on the first-principles density functional theory (DFT) calculations. The geometry …

Uncertainty Quantification of Stochastic Defects in Materials investigates the uncertainty
quantification methods for stochastic defects in material microstructures. It provides effective …