相关论文: Hybrid Density Functional Study of Structural and …

Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…

The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…

We report on the structural and magnetic properties of single and double atomic layers of Mn on a clean and unreconstructed Nb(110) substrate. Low-temperature scanning tunneling spectroscopy measurements reveal a proximity-induced…

To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…

MXenes are technologically interesting 2D materials that show potential in numerous applications. The properties of the MXenes depend at large extent on the selection of elements that build the 2D MX-layer. Another key parameter for tuning…

This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

MXenes are a family of two-dimensional (2D) carbides and nitrides that display extraordinary electrical, optical, chemical, and electrochemical properties. There is a perception that MXenes are unstable and degrade quickly, limiting…

Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting…

Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…

Layered Zintl compounds exhibit significant tunability of thermoelectric (TE) parameters facilitated by their multiple elemental combinations and flexibility in stacking order within the layers. In this work, the effect of stacking order on…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…

We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…

The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…

Recently, superconductivity was discovered at very low densities in slightly misaligned graphene multilayers. Surprisingly, despite extremely low electronic density (about $10^{-4}$ electrons per unit cell), these systems realize…

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…

Two-dimensional van der Waals heterostructures are potential game changers both in understanding the fundamental physics and in the realization of various devices that exploit magnetism at the nanoscale. Multiferroic heterostructures…