相关论文: Correlated electronic structure and chemical bondi…

We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…

The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^{2}$v', which includes the…

We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic…

We present the band structure of CeIr$_3$ superconductor calculated within the dynamical mean field theory (DMFT). Standard GGA and GGA+U methods fail to reproduce the experimental electronic specific heat coefficient $\gamma_{\rm expt.}$…

The recent discovery of high-temperature superconductivity (HTSC) in doped Iron pnictides is the latest example of unanticipated behavior exhibited by $d$- and $f$-band materials. The symmetry of the SC gap, along with the mechanism of its…

LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound of the new high-T_c iron oxypnictides. The average Coulomb…

Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…

We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$ compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the local density approximation and fed this into a non-crossing approximation for the Anderson…

We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…

Lanthanum and yttrium compounds with composition RE2M2O7 (RE=Y, La; M = Ti, Zr, Hf) have high density and high Z and can be doped with Ce onto the La and Y sites. This makes these compounds good candidates for Ce activated scintillator…

We present an extensive study of structure, composition, electronic and magnetic properties of Ce--Pt surface intermetallic phases on Pt(111) as a function of their thickness. The sequence of structural phases appearing in low energy…

The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

The Kondo resonance is the spectral manifestation of the Kondo properties of the impurity Anderson model, and also plays a central role in the dynamical mean-field theory (DMFT) for correlated electron lattice systems. This article presents…

We perform ab initio electronic structure calculations of the intermetallic compound CeFeGe3 by means of the Tight Binding Linear Muffin-Tin Orbitals-Atomic Sphere Approximation (TB-LMTO-ASA) within the Local Spin Density Approximation…

In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…

In this Letter we report the first LDA+DMFT results (method combining Local Density Approximation with Dynamical Mean-Field Theory) for spectral properties of superconductor LaFePO. Calculated {\bf k}-resolved spectral functions reproduce…

We describe the correlated electronic structure of a prototype Fe-pnictide superconductor, $SmO_{1-x}F_{x}FeAs$, using LDA+DMFT. Strong, multi-orbital electronic correlations generate a low-energy pseudogap in the undistorted phase, giving…

Using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of Ce$_3$Pt$_3$Bi$_4$ and Ce$_3$Pd$_3$Bi$_4$. At high…

This paper reports calculations for compressed Ce (4f^1), Pr (4f^2), and Nd (4f^3) using a combination of the local-density approximation (LDA) and dynamical mean field theory (DMFT), or LDA+DMFT. The 4f moment, spectra, and the total…