Related papers: Electronic Structure and Dynamical Correlations in…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations,…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
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…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
The performance of modern light-emitting technologies, from lasers to LEDs, is limited by nonradiative losses, with Auger recombination being the dominant channel at device-relevant carrier densities. Reliable modeling of this process is…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…
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 isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional scheme applied to the perovskite family LaMO3 (M=Sc-Cu) and discuss the role of the mixing parameter alpha (which determines the fraction of…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…