Related papers: Doping effects on the electronic and structural pr…

This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…

Using a multistep renormalization group method, we study the low-temperature phases of the interacting one-dimensional (1D) electron gas coupled to phonons. We obtain analytic expressions for the weak-coupling quantum phase boundaries of…

A recent highlight in the study of high-Tc superconductors is the observation of band renormalization / self-energy effects on the quasiparticles. This is seen in the form of kinks in the quasiparticle dispersions as measured by…

High resolution angle-resolved photoemission spectroscopy data along the (0,0)-($\pi$,$\pi$) nodal direction with significantly improved statistics reveal fine structure in the electron self-energy of the underdoped…

This article presents the results of several magnetic phases of doped La$_{2-x}$Sr$_x$CuO$_4$ using density-functional theory with an added Hubbard term (DFT+U). Doping factors from $x=0$ to 0.25 were examined. We found that a bond centered…

WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…

We studied the optical conductivity of electron doped Pr{1-x)Ce(x)CuO(4) from the underdoped to the overdoped regime. The observation of low to high frequency spectral weight transfer reveals the presence of a gap, except in the overdoped…

Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…

Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…

We have calculated the optical spectra of Na$_{x}$CoO$_2$ for $x$=0.3, 0.5, and 0.7 within the LDA. We compare our results to available experimental data and show that the important features and trends are reproduced well, but there is a…

We extend the methods recently introduced in Phys. Rev. Lett. 106 036401 (2011) to investigate correlations between two spin-polarons in a quasi-two-dimensional CuO2 layer. The low-energy wavefunctions for two doped holes introduced in a…

We report a theoretical investigation of effects of Mn and Co substitution in the transition metal sites of the kagome-lattice ferromagnet, Fe3Sn2. Herein, hole- and electron-doping effects of Fe3Sn2 have been studied by density-functional…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…

We present results of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants of LaOFeAs, the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs).…

Using angle-resolved photoemission spectroscopy (ARPES), we studied the evolution of the electronic structure of Fe1-xCuxSe from x = 0 to 0.10. We found that the Cu dopant introduces extra electron carriers. The hole bands near the gamma…

We investigated Ru-doped single-crystal 5$d$ iridiates, Sr$_2$Ir$_{1-x}$Ru$_x$O$_{4}$, at three different doping concentrations ($x =$ 0.01, 0.07 and 0.10) using optical spectroscopy. The undoped pristine compound (Sr$_2$IrO$_{4}$) is known…

We present detailed LDA'+DMFT investigation of doping dependence of correlation effects in novel K{1-x}Fe{2-y}Se2 superconductor. Calculations were performed at four different hole doping levels, starting from hypothetical stoichiometric…