相关论文: Native point defects from stoichiometry-linked che…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Attempts to explain correlated-electron superconductivity have largely focused on the proximity of the superconducting state to antiferromagnetism. Yet, there exist many correlated-electron systems that exhibit insulator-superconducting…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
The signature of defects in the optical spectra of hexagonal boron nitride (BN) is investigated using many body perturbation theory. A single BN-sheet serves as a model for different layered BN- nanostructures and crystals. In the sheet we…
Identifying ordered phases and their underlying symmetries is the first and most important step toward understanding the mechanism of high-temperature superconductivity; critical behaviors of ordered phases are expected to be correlated…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
We show that quantum confinement in the valence and conduction bands of semiconducting single-walled carbon nanotubes can be engineered by means of artificial defects. This ability holds potential for designing future nanotube-based quantum…
The spontaneous baryogenesis scenario explains how a baryon asymmetry can develop while baryon violating interactions are still in thermal equilibrium. However, generation of the chemical potential from the derivative coupling is dubious…
Fluorescent paramagnetic defects in solids have become attractive systems for quantum information processing in the recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect in diamond with visible…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
The vast majority of superconductors have more than one Fermi surface, on which the electrons pair below the critical temperature $T_C$, yet their superconducting behavior can be well described by a single-band Bardeen-Cooper-Schrieffer…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Continuum-buried defect states in semiconductors are generally expected to be optically inactive due to their strong coupling to continuum bands. Here, we show that such defects can instead host radiative electronic bound states in the…
The identification of new materials with superconducting properties is the pursuit in the realm of superconductivity research. Here, excitedly, we show that the simplest salt daily used can be made a superconductor at normal pressure only…
Cation ordering is most common process detected in A$_{3}$B'B"$_{2}$O$_{9}$-based complex perovskites. Some important physical features of this system are due to the B-site ordering at long and short range. For microwave applications as…