相关论文: Cd-vacancy and Cd-interstitial complexes in Si and…
Defects in two-dimensional conformal field theories (CFTs) contain signatures of their characteristics. In this work, we compute the entanglement entropy (EE) and the entanglement negativity (EN) of subsystems in the presence of energy and…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Recent experiments report a charge density wave (CDW) in the antiferromagnet FeGe, but the nature of the charge ordering and the associated structural distortion remains elusive. We discuss the structural and electronic properties of FeGe.…
Basic quantum processes (such as particle creation, reflection, and transmission on the corresponding Klein steps) caused by inverse-square electric fields are calculated. These results represent a new example of exact nonperturbative…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
We theoretically study transport properties of a two-dimensional electron system on a hydrogen-passivated Si(111) surface in the field-effect-transistor (FET) configuration. We calculate the density and temperature dependent mobility and…
We investigate the possibility that Hf defects exist in the Si channel of HfO2 Si-based metal-oxide-semiconductor devices. We have studied, using ab initio Density Functional Theory calculations, substitutional and interstitial Hf…
The Chiral d-density wave (CDDW) order, at the anti-ferromagnetic wave vector (pi,pi), is assumed to represent the pseudo-gap (PG) state of a hole-doped cuprate superconductor. The pairing interaction required for the PG phase corresponds…
A dielectric vertical cavity is used to study the spin dynamics of molecularly self-assembled colloidal CdSe quantum dots (QDs). Using this structure, a nearly 30-fold enhancement of Faraday rotation is observed, which scales with the…
We have investigated the orbital-dependent electronic states of Cd6Ce, a prototype of strongly correlated rare-earth-based Tsai-type quasicrystals and approximants (ACs) by soft and hard x-ray photoemission spectroscopy. Our results reveal…
Based on the spectroscopic constants derived from highly accurate potential energy surfaces, the SeD radical is identified as a spectroscopic probe for measuring spatial and temporal variation of fundamental physical constants such as the…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
The electron and hole states in a CdTe quantum dot containing a single magnetic impurity in an external magnetic field are investigated, using the multiband approximation which includes the heavy hole-light hole coupling effects. The…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…