Related papers: Characterization of the nitrogen split interstitia…

The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened…

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…

We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…

We study the performance of a hybrid Graphene-Boron Nitride {GNR-BN} armchair nanoribbon {a-GNR-BN} MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p+1 and 3p+2 of a-GNR-BN with BN atoms embedded on…

On the basis of quasipotential method in quantum electrodynamics we calculate corrections of order $\alpha^5$ and $\alpha^6$ to hyperfine structure of S-wave energy levels of muonic deuterium. Relativistic corrections, effects of vacuum…

We present an eight-band k.p model for the calculation of the electronic structure of wurtzite semiconductor quantum dots (QDs) and its application to indium gallium nitride (InGaN) QDs formed by composition fluctuations in InGaN layers.…

57Fe Moessbauer spectroscopy was applied to investigate the superconductor parent compound Fe(1+x)Te for x=0.06, 0.10, 0.14, 0.18 within the temperature range 4.2 K - 300 K. A spin density wave (SDW) within the iron atoms occupying regular…

Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…

If the optical system of a telescope is perturbed from rotational symmetry, the Zernike wavefront aberration coefficients describing that system can be expressed as a function of position in the focal plane using spin-weighted Zernike…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the…

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a…

Wurtzite ferroelectrics (e.g., $\mathrm{Al_{0.93}B_{0.07}N}$) are being explored for high-temperature and emerging near-, or in-compute, memory architectures due to the material advantages offered by their large remanent polarization and…

In previous reports a structural transition from a cubic phase of Yb$_3$Rh$_4$Sn$_{13}$ - type to the superlattice variant has been reported at $\sim160$ K for a series of skutterudite-related Ce$_3$M$_4$Sn$_{13}$ compounds, where M=Co, Ru…

The quaternary alloy AlCrTiV has been proposed as both a lightweight high entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer…

First principles calculations based on density functional theory are performed to investigate the structural, electronic and magnetic properties of wurtzite ZnO/NiO (0001) interface. By using DFT+U method we discover that the half-metallic…

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…

Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…

Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…