Related papers: Atomic and electronic structure of doped Si(111)(2…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
We use a random gap model to describe a metal-insulator transition in three-dimensional semiconductors due to doping and find a conventional phase transition, where the effective scattering rate is the order parameter. Spontaneous symmetry…
Topological insulators are novel quantum materials with metallic surface transport, but insulating bulk behavior. Often, topological insulators are dominated by bulk contributions due to defect induced bulk carriers, making it difficult to…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Tunneling between two parallel, two-dimensional electron gases (2DEGs) in a complex oxide heterostructure containing a large, mobile electron density of ~ 3x10^14 cm^-2 is used to probe the subband structure of the 2DEGs.…
LK-99, with chemical formula Pb$_{10-x}$Cu$_x$(PO4)$_6$O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on…
The relativistic Mott insulator Sr2IrO4 driven by large spin-orbit interaction is known for the Jeff = 1/2 antiferromagnetic state which closely resembles the electronic structure of parent compounds of superconducting cuprates. Here, we…
The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect…
We search for the deep origin of the field-induced superconductor-to-insulator transitions observed experimentally in electron-doped SrTiO$_{3}$/LaAlO$_{3}$ interfaces, which were analyzed theoretically very recently within the framework of…
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional…
We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…
Phase-coherent diffusive transport through mesoscopic hybrid superconductor/normal metal tunneling structures is investigated. For a N-s-S two-barrier tunneling system with bulk S and N electrodes coupled by a mesoscopic superconducting…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
We analyze the valley composition of one electron bound to a shallow donor close to a Si/barrier interface as a function of an applied electric field. A full six-valley effective mass model Hamiltonian is adopted. For low fields, the…
We present first-principles calculations of Schottky barrier heights (SBHs) at interfaces relevant for silicon-based merged-element transmon qubit devices. Focusing on Al(111)/Si(111) and CoSi$_2$(111)/Si(111), we consider various possible…
The ability to gate-induce superconductivity by electrostatic charge accumulation is a recent breakthrough in physics and nano-electronics. With the exception of LaAlO$_3$/SrTiO$_3$ interfaces, experiments on gate-induced superconductors…
Kondo systems ranging from the single Kondo impurity to heavy fermion materials present us with a plethora of unconventional properties whose theoretical understanding is still one of the major open problems in condensed matter physics.…
Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures…
Topological crystalline insulators (TCIs) host topological phases of matter protected by crystal symmetries. Topological surface states in three-dimensional TCIs have been predicted and observed in IV-VI SnTe-class semiconductors. Despite…
Metallic interfaces between insulating perovskites are often observed in heterostructures combining polar and nonpolar materials. In these systems, the polar discontinuity across the interface may drive an electronic reconstruction inducing…