相关论文: First principles calculation of lithium-phosphorus…
The damping of single-particle degrees of freedom in strongly correlated two-dimensional Fermi systems is analyzed. Suppression of the scattering amplitude due to the damping effects is shown to play a key role in preserving the validity of…
The effects of chlorine (Cl) and zinc (Zn) co-doping on the electronic structure and optical properties of the zinc blende ({\gamma}) phase of copper iodide ({\gamma}-CuI) scintillator material are investigated by using first-principles…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
Where the doped holes reside in cuprate superconductors has crucial implications for the understanding of the mechanism responsible for their high temperature superconductivity. It has been generally assumed that doped holes reside in…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
Effect of doping on the carrier-phonon interaction in wurtzite GaN is investigated by pump-probe reflectivity measurements using 3.1 eV light in near resonance with the fundamental band gap of 3.39 eV. Coherent modulations of the…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
In this work we computed the phase diagram as a function of temperature and doping for a system of lead adatoms allocated periodically on a silicon (111) surface. This Si(111):Pb material is characterized by a strong and long-ranged Coulomb…
We show that a self-assembled phase of potassium (K) doped single-layer para-sexiphenyl (PSP) film on gold substrate is an excellent platform for studying the two-impurity Kondo model. On K-doped PSP molecules well separated from others, we…
We study how attractive boron correlations in boron-doped diamond affect the superconducting critical temperature. The critical temperature is obtained from the McMillan formula for strong coupling superconductors with the density of states…
We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory…
The theory of first order density-driven phase transitions with frustration due to the long range Coulomb (LRC) interaction develop on paper I of this series is applied to the following physical systems: i) the low density electron gas ii)…
To investigate the mechanism of radiation detection in diamonds, we developed a real time time dependent density functional theory based calculation scheme to evaluate changes in the density of states induced by alpha ray irradiation. A…
The relative abundances of the Fe-peak elements (Ti-Zn) at the lowest metallicities are intimately linked to the physics of core-collapse supernova explosions. With a sample of 25 very metal-poor damped Lyman-alpha systems, we investigate…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…