相关论文: Ab initio Pseudopotential Plane-wave Calculations …

YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) has favorable macroscopic superconducting properties of $T_\mathrm{c}$ up to 93 K and $H_{c2}$ up to 150 T. However, its nanoscale electronic structure remains mysterious because bulk-like electronic…

We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions.…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…

An intact CuO$_2$ plane is widely believed to be a prerequisite for the high-$T_c$ superconductivity in cuprate superconductors. However, an exception may exist in the superconducting Ba$_2$CuO$_{3+\delta}$ materials where CuO chains play a…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…

Recent developments in high-temperature superconductivity highlight a generic tendency of the cuprates to develop competing electronic (charge) supermodulations. While coupled to the lattice and showing different characteristics in…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

Recent electronic structure calculations for the prototypical lowdimensional cuprate compounds CaCuO2 ans SrCuO2 performed by Wu et. al. (J. Phys.: Condens. Matter v. 11 p.4637 (1999))are critically reconsidered, applying high precision…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

Charge redistribution at interfaces is crucial for electronic applications of high-Tc superconductors, since the band structure is modified on a local scale. We address the normal-state electronic structure of YBa2Cu3O7 (YBCO) at an…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

The investigation of the penetration depth \lambda_{ab}(T,p) in YBa_2Cu_3O_{7-x} crystals allowed to observe the following features of the superfluid density n_s(T,p)\propto \lambda_{ab}^{-2}(T,p) as a function of temperature T<Tc/2 and…

In this present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of density functional theory (DFT) is utilized to investigate the various physical properties on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 (BKBPO) single perovskite…