Related papers: Exchange interactions in iron and nickel: DFT+DMFT…
We employ the recently discovered antiferromagnetic tunneling anisotropic magnetoresistance to study the behavior of antiferromagnetically ordered moments in IrMn exchange coupled to NiFe. Experiments performed by common laboratory tools…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under external magnetic fields (eMFs). However, the molecular-level…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
The ability of bridging thiophenolate groups to transmit magnetic exchange interactions between paramagnetic Ni(II) ions has been examined. For this purpose, dinuclear and trinuclear Ni(II)-complexes were prepared and fully characterized by…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
Using a Dirac-Heisenberg Hamiltonian with biquadratic exchange interactions, we study the effect of iron disproportionation on the magnetic ordering, and describe the first-order magnetic transition occurring in the perovskite…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
Motivated by a need to understand spin-momentum transport in CPP (current perpendicular to the plane) structures, a quantum field theoretical treatment of spin-spin interactions in ferromagnets is presented. The sd interaction of the…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
In insulating lanthanides, unquenched orbital momentum and weak crystal-field (CF) splitting of the atomic $J$ multiplet at lanthanide ions result in a highly ranked (multipolar) exchange interaction between them and a complex…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of hopping imbalance. Our analysis is based on dynamical mean-field theory (DMFT) and its real-space…
The metal-insulator transition (MIT) in paramagnetic VO2 is studied within LDA+DMFT(IPT), which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=5.0eV, we show how the…
Applying the local density and dynamical mean field approximations to paramagnetic \gamma-iron we revisit the problem of theoretical description of magnetic properties in a wide temperature range. We show that contrary to \alpha-iron, the…
BaMn2As2 is unique among BaT2As2 compounds crystallizing in the body-centered-tetragonal ThCr2Si2 structure, which contain stacked square lattices of 3d transition metal T atoms, since it has an insulating large-moment (3.9 muB/Mn) G-type…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…