Related papers: Strain engineering of doped hydrogen passivated si…

Doping dependence of the spin fluctuations and the electron correlations in the effective five-band Hubbard model for iron pnictides is investigated using the fluctuation-exchange approximation. For a moderate hole doping, we find a…

For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…

The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to 5% strain the Dirac cone remains essentially at the Fermi…

We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…

Stanene is a quantum spin hall insulator and a promising material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by elemental mono- (B, N) and…

In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…

We investigated hole (Cd)- and electron (Sn)-doped CeCoIn$_5$ (CeCo(In$_{1-x}T_x$)$_5$ ($T$ = Cd or Sn)) using infrared spectroscopy. Doping-dependent hybridization gap distribution functions were obtained from the optical conductivity…

We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…

The transport and optical properties of the Nb-doped Cs(V$_{1-x}$Nb$_{x}$)$_{3}$Sb$_{5}$ with x = 0.03 and 0.07 have been investigated and compared with those of the undoped CsV$_{3}$Sb$_{5}$. Upon Nb doping, the charge-density wave (CDW)…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…

Doping dependence of the superconducting state structure and spin-fluctuation pairing mechanism in the $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ family is studied. BCS-like analysis of experimental data shows that in the overdoped regime, away from…

We analyze the doping dependence of the intensity and energetical position of shadow states in high -T$_{c}$ superconductors within the 2D Hubbard model and using our recently developed numerical method for the self consistent summation of…

We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical $s p^{3} s^{*}$ tight-binding (ETB) model with interactions up to 2nd nearest neighbors and spin-orbit…

Electron-doped cuprates require not only electron doping by chemical substitution but also post-growth reduction annealing for realizing superconductivity. However, electron concentration can also be varied by reduction annealing, making it…

We studied the evolution of the electronic structure across the quantum critical point in V doped Cr employing high resolution photoemission spectroscopy. Experimental results exhibit signatures of pseudogap and orbital Kondo resonance peak…

We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…

In this paper, we used the 8-band k$\cdot$p model with valence force field considerations to investigate the effect of size and shape on electronic and optical properties of cadmium selenide quantum dots. Major factors related to their…

We theoretically consider the effect of strain on the spin dynamics of a single heavy-hole (HH) confined to a self-assembled quantum dot and interacting with the surrounding nuclei via hyperfine interaction. Confinement and strain hybridize…

We present a theoretical investigation of the effects of correlations on the electronic structure of the Mott insulator Sr$_2$IrO$_4$ upon electron doping. A rapid collapse of the Mott gap upon doping is found, and the electronic structure…