Related papers: Metallic beta-phase silicon nanowires: structure a…
Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO increase along with the decrease of the radius of…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations…
We investigate the electronic band structure of two of the rare-earth nitrides, DyN and SmN. Resistivity measurements imply that both materials have a semiconducting ground state, and both show resistivity anomalies coinciding with the…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural…
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…
While bulk bismuth (Bi) is a semimetal, we have found clear evidence of superconductivity in a crystalline 72 nm diameter Bi nanowire below 1.3 K. In a parallel magnetic field (H), the residual resistance of the nanowire below Tc displays…
Interest in hybrid electronic devices for quantum science is driving the research into superconductor-semiconductor materials combinations. Here we study InAs nanowires coated with shells of $\beta$-Sn. The wires grow via the…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we…
The superconducting transition in the layered organic compound \alpha-(BEDT-TTF)_2KHg(SCN)_4 has been studied in the two hydrostatic pressure regimes where a charge-density wave is either present or completely suppressed. Within the…
The normalized in-plane magnetoconductivity of the dilute strongly interacting system of electrons in silicon MOSFET's scales with $B/T$ for low densities in the insulating phase. Pronounced deviations occur at higher metallic-like…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
In this paper we present a detailed analysis of the atomic and electronic structure of GaAs nanowires using first-principles pseudopotential calculations. We consider six different types of nanowires with different diameters all grown along…
Bandstructure effects in PMOS transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 20-band sp3d5s* spin-orbit-coupled (SO) atomistic tight-binding model coupled to…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
We speculate that the weak gravity conjecture applied to theories with holographic duals bans the existence of disordered phases at zero temperature. We test this idea by introducing a non-zero baryon chemical potential in a deformation of…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…