Related papers: Magnetism in Exact Exchange Density Functional The…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
Based on a multi-scale calculations, combining ab-initio methods with spin dynamics simulations, we perform a detailed study of the magnetic behavior of Ni2MnAl/Fe bilayers. Our simulations show that such a bilayer exhibits a small exchange…
Materials with exceptional magnetism and superconductivity usually conceive emergent physical phenomena. Here, we investigate the physical properties of the (Eu,La)FeAs2 system with double magnetic sublattices. The parent EuFeAs2 shows…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic…
We consider a mesoscopic mechanism of the exchange interaction in a system of alternating ferromagnetic/nonmagnetic metallic layers. In the case of small mesoscopic samples the sign and the amplitude of the exchange energy turn out to be…
A model of magnetic interactions in the ordered ferromagnetic FePt is proposed on the basis of first-principles calculations of non-collinear magnetic configurations and shown to be capable of explaining recent measurements of magnetic…
Pulsed-field magnetization experiments (fields $B$ of up to 85 T and temperatures $T$ down to 0.4 K) are reported on nine organic Cu-based two-dimensional (2D) Heisenberg magnets. All compounds show a low-$T$ magnetization that is concave…
We propose a mechanism to generate a static magnetization via {\em axial magnetoelectric effect} (AMEE). Magnetization ${\bf M} \sim {\bf E}_5(\omega)\times {\bf E}_5^{*}(\omega)$ appears as a result of the transfer of the angular momentum…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…
The density functional non-interacting susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d-metals. The conditions for the "no local moment" itinerant state with large frustrations are…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
We theoretically study the magnetic properties of iron germanium, known as one of canonical helimagnets. For this purpose we use the real-space spin Hamiltonian and micromagnetic model, derived in terms of Andersen's "local force theorem",…
Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
For relativistic Weyl fermions in 3+1 dimensions, an electric current proportional to the external magnetic field is predicted. This remarkable phenomenon is called Chiral Magnetic Effect (CME). Here we show that actual transports in Weyl…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl)…