Related papers: Understanding the Clean Interface between Covalent…
The two-dimensional metal forming at the interface between an oxide insulator and SrTiO3 provides new opportunities for oxide electronics. However, the quantum Hall effect, one of the most fascinating effects of electrons confined in two…
Owing to the natural compatibility with current semiconductor industry, silicon allotropes with diverse structural and electronic properties provide promising platforms for the next-generation Si-based devices. After screening 230…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
The oxide interface SrTiO3/LaAlO3 supports a 2D electron liquid displaying superconductivity and magnetism, while allowing for a continuous control of the electron density using a gate. Our recent measurements have shown a similar…
Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
Half-Heusler alloys such as the (Zr,Hf)NiSn intermetallic compounds are important thermoelectric materials for converting waste heat into electricity. Reduced electrical resistivity at the hot interface between the half-Heusler material and…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
Using first-principles density-functional calculations, we address the magnetic properties of the ferromagnet/antiferromagnet La(0.67)Sr(0.33)MnO3/BiFeO3(001) heterojunctions, and investigate possible driving mechanisms for a ferromagnetic…
An inherent difficulty in studying mesoscopic effects in semiconductor--superconductor hybrid structures is the large Schottky barrier which often forms at the interface. A large technological effort has been invested in in improving the…
Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt…
Two-dimensional electron gas (2DEG) in interfaces and surfaces based on perovskite SrTiO$_3$ (STO) has exhibited various interesting phenomena and is used to develop oxide electronics. Recently, KTaO$_3$ (KTO) shows great potential and is…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
We present a theory for the pseudo-gap state recently observed at the LaAlO3/SrTiO3 interface, based on superconducting islands embedded in a metallic background. Superconductivity within each island is BCS-like, and the local critical…
Complex oxide heterostructures display some of the most chemically abrupt, atomically precise interfaces, which is advantageous when constructing new interface phases with emergent properties by juxtaposing incompatible ground states. One…
Li2GeO3, a ternary electrolyte compound of Li+-based battery, presents the unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital…
Single-Dirac-cone topological insulators (TI) are the first experimentally discovered class of three dimensional topologically ordered electronic systems, and feature robust, massless spin-helical conducting surface states that appear at…
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…