相关论文: Si/SiO$_\text{2}$ MOSFET Reliability Physics: From…

A band structure description of the observed large band gaps and moments in both the antiferromagnetic (AFM) and paramagnetic (PM) phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO is provided by ordinary,…

Correlated oxides and related heterostructures are intriguing for developing future multifunctional devices by exploiting their exotic properties, but their integration with other materials, especially on Si-based platforms, is challenging.…

We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…

Vanadium dioxide (VO2) exhibits a hysteretic insulator-to-metal transition near room temperature, forming the foundation for various forms of resistive switching devices. Usually, these are realized in the form of two-terminal bridge-like…

A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged acceptor impurities in monolayer WS$_2$ using a combination of…

Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the…

Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…

The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…

In today's modeling and analysis of electrochemical cycling of Li- and Na-ion batteries, an assumption is often made regarding the interphase that forms between the active material and liquid electrolyte at low potentials, the so-called…

Multivariate fluctuation relations are established in three stochastic models of transistors, which are electronic devices with three ports and thus two coupled currents. In the first model, the transistor has no internal state variable and…

Vitreous silica is the most versatile material for scientific and commercial applications. Although large-scale atomistic models of vitreous-SiO$_2$ (v-SiO$_2$) having medium-range order (MRO) have been successfully developed by melt-quench…

Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…

Weak field Hall resistance Rxy(T) of the 2D electron system in Si was measured over the range of temperatures 1-35 K and densities, where the diagonal resistivity exhibits a ``metallic'' behavior. The Rxy(T) dependence was found to be…

We report our first-principles investigations on three polytypes of BaTiO3 (BTO): a paraelectric phase with cubic Pm-3m structure and two ferroelectric (FE) phases with tetragonal P4mm and rhombohedral R3m structures. We compared the…

Recently, a new class of second-order topological insulators (SOTIs) characterized by an electronic dipole has been theoretically introduced and proposed to host topological corner states. As a novel topological state, it has been…

A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom…

Magneto resistance measurements coupled with positron lifetime measurements, to characterize the vacancy type defects, have been carried out on the topological insulator (TI) system Bi2Se3, of varying Se/Bi ratio. Pronounced Shubnikov de…

Heterointerfaces of SrTiO$_{3}$ with other transition metal oxides make up an intriguing family of systems with a bounty of coexisting and competing physical orders. Some examples, such as LaAlO$_{3}$/SrTiO$_{3}$, support a high carrier…

In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…