Related papers: Novel electronic structure induced by a highly str…
Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…
Interfaces in FeCoB/MgO/FeCoB magnetic tunnel junction play a vital role in controlling their magnetic and transport properties for various applications in spintronics and magnetic recording media. In this work, interface structures of a…
Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…
The emergent superconductivity at the LaAlO3/KTaO3 interfaces exhibits a mysterious dependence on the KTaO3 crystallographic orientations. Here we show, by soft X-ray angle-resolved photoemission spectroscopy, that the interfacial…
Electrolyte gating is a powerful means for tuning the carrier density and exploring the resultant modulation of novel properties on solid surfaces. However, the mechanism, especially its effect on the oxygen migration and electrostatic…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
We theoretically study the strain effects on the electronic properties of cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using first-principles calculations. Two distinct crystal structures, high-density structure (HDS) and…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Transparent conducting oxides (TCOs) are essential components of optoelectronic devices and various materials have been explored for highly efficient TCOs having a combination of high transmittance and low sheet resistance. Here, we focus…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
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…
We investigate in the framework of Landau theory the distortion of the strain fields at the interface of two dissimilar ferroelastic oxides that undergo a structural cubic-to-tetragonal phase transition. Simple analytical solutions are…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
The electronic transport properties of the delafossite oxides ABO$_2$ are usually understood in terms of two well separated entities, namely, the triangular A$^+$ and (BO$_2$)$^-$ layers. Here we review several cases among this extensive…