Related papers: Tackling Disorder in $\gamma$-Ga$_2$O$_3$
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
Recently discovered double gamma/beta ({\gamma}/\b{eta}) polymorph Ga2O3 structures constitute a class of novel materials providing an option to modulate functional properties across interfaces without changing chemical compositions of…
Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
Energetic disorder has been known for decades to limit the performance of structurally disordered semiconductors such as amorphous silicon and organic semiconductors. However, in the past years, high performance organic solar cells have…
Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
Gallium oxide (Ga$_2$O$_3$) has attracted significant interest for its unique potential especially in power electronics. However, its low and anisotropic thermal conductivity poses a major challenge for heat dissipation. Here, we explore an…
High-resolution mapping of electronic properties at oxide heterointerfaces remains challenging due to probe delocalization and overlapping signals. In this work, we employ monochromated, probe-corrected scanning transmission electron…
Possible candidates for the Mg2B3Ox nanostructures observed in bulk of polycrystalline MgB2 (Ref.1) have been studied using a combination of Z-contrast imaging, electron energy loss spectroscopy (EELS) and first-principles calculations. The…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
We present a joint theoretical and experimental study on core-level excitations from the oxygen $K$ edge of $\beta$-Ga$_2$O$_3$. A detailed analysis of the electronic structure reveals the importance of O-Ga hybridization effects in the…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
We determined the complex dielectric functions of $\varepsilon$-Ga$_2$O$_3$ using optical transmittance and reflectance spectroscopies at temperatures from 10 K to room temperature. The measured dielectric-function spectra reveal distinct…
The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and…
Topological defects are ubiquitous from solid state physics to cosmology, where they drive phase transitions by proliferating as domain walls, monopoles or vortices. As quantum excitations, they often display fractional charge and anyonic…
Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal brand new heterogeneous structures and…
Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…
The versatility of properties displayed by two-dimensional electron gases (2DEGs) at oxide interfaces has fostered intense research in hope of achieving exotic electromagnetic effects in confined systems. Of particular interest is the…