Related papers: Sensitivity of the electronic and magnetic structu…
We present a single crystal Cu NMR study of the cuprate superconductor La$_{2-x}$Sr$_{x}$CuO$_4$ with hole doping levels between $x=2$\% and $8$\%. Measurements with short spin echo times enable us to systematically study the local…
In high temperature copper oxides superconductors, a novel magnetic order associated with the pseudogap phase has been identified in two different cuprate families over a wide region of temperature and doping. We here report the observation…
The possible inhomogeneity of superconductivity has been investigated by means of bulk-sensitive probes, using La_2-x_Sr_x_CuO_4_ (LSCO) single crystals from the underdoped to optimally doped regime. Measurements of the magnetic…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
The Seebeck coefficient $S$ of the cuprate superconductor La$ _{2-x} $Sr$_{x} $CuO$ _{4}$ (LSCO) was measured in magnetic fields large enough to access the normal state at low temperatures, for a range of Sr concentrations from $x = 0.07$…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We report on the result of angle-resolved photoemission (ARPES) study of La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) from an optimally doped superconductor ($x=0.15$) to an antiferromagnetic insulator ($x=0$). Near the superconductor-insulator…
The discovery of charge- and spin-density-wave (CDW/SDW) orders in superconducting cuprates has altered our perspective on the nature of high-temperature superconductivity (SC). However, it has proven difficult to fully elucidate the…
The La2-xSrxCuO4+delta (LSCO) system provides a unique experimental setting for exploring how magnetism, superconductivity, and disorder jointly shape charge transport in a doped Mott insulator. Transport measurements in lightly doped and…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
We report a systematic study of the dynamic microwave conductivity near $T_c$ for La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) thin films with $x$=0.07 to 0.16. The strong frequency dependence of the phase stiffness together with scaling analysis of the…
To show an optimization method of element substitution for cuprate superconductors, we investigate Fermi surface shape of TlR2A2Cu3O9 with R=La, Y, and A=Li, Na, K, Rb, Cs. We adopt the generalized gradient approximation in the…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
High-$T_{\rm{c}}$ cuprate superconductors host spin, charge and lattice instabilities. In particular, in the antiferromagnetic glass phase, over a large doping range, lanthanum based cuprates display a glass-like spin freezing with…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the…
The electrical resistivity $\rho$ and Hall coefficient R$_H$ of the tetragonal single-layer cuprate Nd-LSCO were measured in magnetic fields up to $H = 37.5$ T, large enough to access the normal state at $T \to 0$, for closely spaced…