Related papers: Noncollinear magnetic sampling method for paramagn…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
The antiferromagnetic topological insulator MnBi2Te4 (MBT) exhibits an ideal platform to study exotic topological phenomena and magnetic properties. The transport signatures of magnetic phase transitions in the MBT family materials have…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
Providing highly simplified models of strongly correlated electronic systems that challenge {\it ab initio} calculations can serve as a valuable testing ground to improve these methods. In this study, we present a comprehensive study of the…
An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…
$^{13}$C nuclear magnetic resonance measurements were performed for a single-component molecular material Zn(tmdt)$_{2}$, in which tmdt's form an arrangement similar to the so-called ${\kappa}$-type molecular packing in…
The pressure-driven insulator-metal transition is a crucial topic in condensed matter physics. However, even for the prototypical strongly correlated system, NiO, the critical pressure for transition remains debated. In this work, we…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference…
Magnetic neutron scattering measures spin-spin correlations giving information about the long-range spin order as well as the shape of the spin density in magnetic materials. Similarly, detailed first principles calculations directly…
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Non-collinear antiferromagnets (nAFMs) with a small net magnetic moment offer new opportunities for ultrafast spintronic devices, owing to unique physical properties. While in ferromagnets and collinear AFMs the spin current polarization is…
The zero temperature Mott transition region in antiferromagnetic, spin S=5/2 MnO is probed using the correlated band theory LSDA+U method. The first transition encountered is an insulator-insulator volume collapse within the rocksalt…
We present new mechanism for manipulation of the spin-wave amplitude through the use of the dynamic charge-mediated magnetoelectric effect in ultrathin multilayers composed of dielectric thin-film capacitors separated by a ferromagnetic…