Related papers: Simulation of Heme using DFT+U: a step toward accu…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet…

Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…

Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in…

The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with…

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…

The quasi-one-dimensional spin ladder compounds, BaFe$_2$S$_3$ and BaFe$_2$Se$_3$, are investigated by infrared spectroscopy and density functional theory (DFT) calculations. We observe strong anisotropic electronic properties and an…

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…

Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…

We present LDA+$U_{sc}$ calculations of high-spin (HS) and low-spin (LS) states in ferropericlase (fp) with an iron concentration of 18.75$\%$. The Hubbard parameter $U$ is determined self-consistently with structures optimized at arbitrary…

Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…

We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…

Hybrid perovskites have been at the forefront of condensed matter research particularly in context of device applications primarily in relation to applications in the field of solar cells. In this article, we demonstrate that several new…

The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…

Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing…