相关论文: A Hybrid Density Functional Theory Benchmark Study…
The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…
The physics of manganites is often described within an effective two-band tight-binding (TB) model for the Mn e_g electrons, which apart from the kinetic energy includes also a local "Hund's rule" coupling to the t_{2g} core spin and a…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
The complex phase diagram of manganites with simultaneously active spin, charge, orbital, and lattice degrees of freedom continues providing surprises. In a recent groundbreaking experiment, membranes of the perovskite manganite…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
Bulk specimens of the hetaerolite solid solution Zn$_x$Mn$_{3-x}$O$_4$, with $x$ = 0, 0.25, 0.5, 0.75, and 1 have been prepared as homogeneous, phase-pure polycrystalline samples as ascertained by neutron diffraction measurements. Samples…
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…
We present a detailed $^7$Li- and $^{31}$P-NMR study on single crystalline LiMnPO$_4$ in the paramagnetic and antiferromagnetic phase (AFM, $T_N \sim$ 34 K). This allows us to determine the spin directions in the field-induced spin-flop…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
We have studied the electronic structure of Li$_{1+x}$[Mn$_{0.5}$Ni$_{0.5}$]$_{1-x}$O$_2$ ($x$ = 0.00 and 0.05), one of the promising cathode materials for Li ion battery, by means of x-ray photoemission and absorption spectroscopy. The…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…
We review the performance of the PBEint GGA functional (Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different well…
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…