Related papers: Second-order Perturbation Formula for Magnetocryst…
Magnetic axis rotation (MAR) in ferromagnetic (FM) layers is crucial for strain-mediated converse magnetoelectric coupling. Employing the density functional theory (DFT), we computationally study the magnetic anisotropy of selected deformed…
The magnetocrystalline anisotropy energy of atomically ordered $\mathrm{L}1_0$ FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure framework. Two compositions are examined: equiatomic…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
A theory of the anisotropic superexchange and low energy spin excitations in a Mott insulator with t_{2g} orbital degeneracy is presented. We observe that the spin-orbit coupling induces frustrating Ising-like anisotropy terms in the spin…
A detailed investigation of the structural and magnetic properties, including magnetocaloric effect, re-entrant spin-glass behavior at low temperature, and critical behavior in polycrystalline Al$_2$MnFe Heusler alloy is reported. The…
We study how spin and orbital effects influence the capability of promoting Dzyaloshinskii-Moriya (DM) interaction by studying the two magnetic polar materials, Cu(IO3)2 (S = 1/2 with orbital contribution) and Mn(IO3)2 (S = 5/2 with…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
The substrate contribution to the magnetic anisotropy energy (MAE) of supported nanostructures can be quantified by a site-selective manipulation of the spin-orbit coupling (SOC) and the effective exchange field B_ex. A systematic study of…
The magnetic anisotropy energy of Fe and Co monatomic nanowires both free-standing and at the step edge of a Pt surface is investigated within the framework of the density-functional theory and local-spin-density (LSDA) approximation.…
Controlling the perpendicular magnetic anisotropy (PMA) in thin films has received considerable attention in recent years due to its technological importance. PMA based devices usually involve heavy-metal (oxide)/ferromagnetic-metal…
We calculate the orbital magnetization of 822 two-dimensional magnetic materials from the Computational 2D Materials Database (C2DB). For compounds containing 5$d$ elements we find orbital moments of the order of 0.3-0.5 $\mu_\mathrm{B}$,…
Second-order power spectra of Cosmic Microwave Background (CMB) anisotropies due to random primordial perturbations at the matter dominant stage are studied, based on the relativistic second-order theory of perturbations in flat…
Off-stoichiometric alloys based on Ni 2 MnIn have drawn attention due to the coupled first order magnetic and structural transformations, and the large magnetocaloric entropy associated with the transformations. Here we describe…
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and…
Perpendicular magnetization is essential for high-density memory application using magnetic materials. High-spin polarization of conduction electrons is also required for realizing large electric signals from spin-dependent transport…
We present a comprehensive investigation of the influence of Ru concentration on the lattice parameters, atomic magnetic moments, electronic structure, and magnetic anisotropy energy of the full Heusler L2$_1$-type Mn$_2$Ru$_{1-x_p}$Ga…
Abstract We present finite-temperature Monte Carlo studies of a 2D random-anisotropy magnet on lattices containing one million spins. The correlated spin-glass state predicted by analytical theories is reproduced in simulations, as are the…
We perform first principles calculations of the magnetocrystalline anisotropy energy (MAE) of the L1_{0}-like Fe_{x}Pt_{1-x} samples studied experimentally by Barmak and co-workers in [J. Appl. Phys. 98 (2005) 033904]. The variation of…
The intrinsic equivalence between electron spin and qubit offers a natural foundation for quantum simulations of magnetic materials. However, incorporating magnetocrystalline anisotropy (MCA), a key feature of real magnets, remains a major…
The 5$d$ transition metal oxides, in particular iridates, host novel electronic and magnetic phases due to the interplay between onsite Coulomb repulsion ($U$) and spin-orbit coupling (SOC). The reduced dimensionality brings another degree…