Related papers: Stacking and Layer dependence of magnetic properti…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
Wetting phenomena plays an interesting role in the technological development of materials. Recently, much attention has been directed to the study of magnetic solid films. To understand, theoretically, the effect of surface on wetting and…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
The objective of this work is to study the magnetic properties of arrays of Ni-Fe nanowires electrodeposited in different template materials such as porous silicon, polycarbonate and alumina. Magnetic properties were studied as a function…
Based on first-principles calculations, we explored the interplay between stacking effect and electron-electron correlation in the layered vdW material of bulk 1T-NbS2 with a 2D charge density wave (CDW) order. Without considering the…
We systematically investigated the effects of charge doping and strain on monolayer Fe$_3$GaTe$_2$, and proposed three new novel two-dimensional magnetic materials: monolayer Fe$_3$GaX$_2$ (X=I, Br, Sb). We found that both strain and charge…
On the basis of a first-principles electronic structure theory of finite temperature metallic magnetism in layered materials, we investigate the onset of magnetic order in thin (2-8 layers) fcc-Fe films on Cu(100) substrates. The nature of…
We performed the detailed microscopic analysis of the inter-layer magnetic couplings for bilayer CrI$_3$. As the first step toward understanding the recent experimental observations and utilizing them for device applications, we estimated…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
Recently, the observation of atomic thin film SnTe with a Curie temperature (Tc) higher than that of the bulk (Chang et. al., Science 353, 274 (2016)) has boosted the research on two-dimensional (2D) ferroic materials tremendously. However,…
We present a theoretical study of magnetocapacitance in a graphene monolayer at finite temperature taking into account the effects of disorder. The density of states (DOS) and magnetocapacitance found for graphene are compared to those…
Nanographite systems, where graphene sheets of the orders of the nanometer size are stacked, show novel magnetic properties, such as, spin-glass like behaviors, and the change of ESR line widths while gas adsorptions. Recently, it has been…
Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX$_2$ (M= V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of…
In antiferromagnetically coupled superlattices grown on (001) faces of cubic substrates, e.g. based on materials combinations as Co/Cu, Fe/Si, Co/Cr, or Fe/Cr, the magnetic states evolve under competing influence of bilinear and biquadratic…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Since the stacking order sensitively affects various physical properties of layered materials, accurate determination of the stacking order is important for studying the basic properties of these materials as well as for device…
In this study, we address the impact of Ti underlayer thickness (UL: 0-40 nm) on the structural, magnetic, and microscopic properties of TbFe thin films. The structural analysis confirmed the intermixing at interfaces of the Ti and TbFe…
In this work, we investigate the effect of the stacking sequence in MoS2 multilayer systems on their electron transport properties, through first-principles simulations of structural and electron transport properties. We show that…
We have investigated the role of temperature and magnetic effects on the stacking-fault energy (SFE) in pure austenitic iron based on Density Functional Theory (DFT) calculations. Using the axial next-nearest-neighbor Ising (ANNNI) model,…
Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To…