Related papers: \beta-Ga2O3-Based Heterojunctions: Exploring Growt…

Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…

Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…

Van der Waals heterostructures are the ideal material platform for tunnel field effect transistors (TFETs) because a band-to-band tunneling (BTBT) dominant current is feasible at room temperature (RT) due to ideal, dangling bond free…

First-principles full potential linearized augmented plane wave (FLAPW) calculations have been performed for lattice-mismatched common-atom III-V interfaces. In particular, we have examined the effects of epitaxial strain and ordering…

The domain structures and dislocations in epitaxial thin films of La0.7Ca0.3MnO3 grown on SrTiO3 substrates by pulsed laser deposition were investigated using Bragg-contrast diffraction and high-resolution transmission electron microscopy.…

In this work we study the Schottky barrier height (SBH) at the junction between $\beta$-Ga$_2$O$_3$ and platinum, a system of great importance for the next generation of high-power and high-temperature electronic devices. Specifically, we…

The electronic, magnetic, thermoelectric, and topological properties of Heusler compounds (composition $XYZ$ or $X_2 YZ$) are highly sensitive to stoichiometry and defects. Here we establish the existence and experimentally map the bounds…

In superconductor-topological insulator-superconductor hybrid junctions, the barrier edge states are expected to be protected against backscattering, to generate unconventional proximity effects, and, possibly, to signal the presence of…

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and \emph{p}-type doping properties of (Zn, Mg, Be)O related random ternary and…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…

Compensated magnetic orders that can split the spin-degeneracy of electronic bands have become a very active field of research. As opposed to spin-orbit coupling, the splitting resulting from these "altermagnets" is not a small relativistic…

We report the discovery of superconductivity in binary alloy Sn$_{1-x}$Sb$_{x}$ with $x$ in the range of 0.43 to 0.6, which possesses a modulated rhombohedral structure due to the incommensurate ordering of Sn and Sb layers along the…

The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…

Heterojunctions between three-dimensional (3D) semiconductors with different bandgaps are the basis of modern light-emitting diodes, diode lasers, and high-speed transistors. Creating analogous heterojunctions between different…

Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…

The temperature dependences of the electric-transport properties of the two-dimensional organic conductors beta"-(BEDT-TTF)2SF5CH2CF2SO3, beta"-(d8-BEDT-TTF)2SF5CH2CF2SO3, and beta"-(BEDT-TTF)2SF5CHFSO3 are measured by dc methods in and…

We experimentally measure the band dispersions of topological Dirac semimetal Na3Bi using Fourier-transform scanning tunneling spectroscopy to image quasiparticle interference on the (001) surface of molecular-beam epitaxy-grown Na3Bi thin…

Bi alloying is predicted to transform GaAs from a semiconductor to a topological insulator or semi-metal. To date, studies of the GaAs$_{1-x}$Bi$_x$ alloy band structure have been limited, and the origins of Bi-induced enhancement of the…