Related papers: Tackling Disorder in $\gamma$-Ga$_2$O$_3$

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The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential…

We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…

The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…

We have used a field-penetration method to measure thermodynamic compressibility of a moderately interacting two-dimensional electron system ($r_{s}$ $\approx$ 0.5-3) in a three terminal GaAs/AlGaAs device, fabricated with an epitaxial…

Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…

Beta-Ga2O3 is an ultra-wide bandgap semiconductor with emerging applications in power electronics. The introduction of acceptor dopants yields semi-insulating substrates necessary for thin-film devices. In the present work, exposure of…

The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr$_{2}$GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission…

We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe$_{3-x}$V$_{x}$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the…

The recent transport measurement of La$_3$Ni$_2$O$_7$ uncover a "right-triangle" shape of the superconducting dome in the pressure-temperature (P-T) phase diagram. Motivated by this, we perform theoretical first-principles studies of…

The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…

The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…

Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…

Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…

The electronic structure of CuIr$_2$S$_4$ has been investigated using various bulk-sensitive x-ray spectroscopic methods near the Ir $L_3$-edge: resonant inelastic x-ray scattering (RIXS), x-ray absorption spectroscopy in the partial…

Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…

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The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…

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