Related papers: Second-order Perturbation Formula for Magnetocryst…
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
A systematic study is performed by the {\it ab-initio} density functional theory of the anisotropy of the orbital moments $<l_z>$ and the magnetic dipole term $<T_z>$ in bulk ${\rm CrO_2}$. Two different band-structure techniques are used…
We systematically investigate the perpendicular magnetocrystalline anisotropy (MCA) in Co$-$Pt/Pd-based multilayers. Our magnetic measurement data shows that the asymmetric Co/Pd/Pt multilayer has a significantly larger perpendicular…
By performing systematic $ab$ $initio$ density functional calculations, here we study two relativity-induced properties of atomically thin ferromagnetic (FM) Cr$_2$Ge$_2$Te$_6$ films [monolayer (ML), bilayer (BL) and trilayer (TL) as well…
The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+$U$) included. We show that the inclusion of Coulomb…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
Spin-transfer-torque magnetic random access memory (STT-MRAM) attracts extensive attentions due to its non-volatility, high density and low power consumption. The core device in STT-MRAM is CoFeB/MgO-based magnetic tunnel junction (MTJ),…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies…
We report the detailed high-field and high-frequency electron spin resonance (HF-ESR) spectroscopic study of the single-crystalline van der Waals compounds Mn$_{2}$P$_{2}$S$_{6}$ and MnNiP$_{2}$S$_{6}$. Analysis of magnetic excitations…
The observation of ferromagnetic order in a monolayer of CrI$_3$ has been recently reported, with a Curie temperature of 45 Kelvin and off-plane easy axis. Here we study the origin of magnetic anisotropy, a necessary ingredient to have…
In several experiments the magnitude of the contribution of magnetic impurities to the Kondo resistivity shows size dependence in mesoscopic samples. It was suggested ten years ago that magnetic surface anisotropy can be responsible for the…
Analytical solution has been found for the second-order effective anisotropy of magnetic nanoparticles of a cubic shape due to the surface anisotropy (SA) of the N\'eel type. Similarly to the spherical particles, for the simple cubic…
Motivated by the recent wealth of exotic magnetic phases emerging in two-dimensional frustrated lattices, we investigate the origin of possible magnetism in the monolayer family of triangular lattice materials $MX_2$ ($M$={V, Mn, Ni},…
Magnetoresistance loops under in-plane applied field were measured on perpendicularly magnetized magnetic tunnel junction (pMTJ) pillars with nominal diameters ranging from 50 to 150 nm. By fitting the hard-axis magnetoresistance loops to…
Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive $k$-point mesh in first-principles calculations. In this study, we develop a…
Anisotropic magnetoresistance (AMR) is a relativistic magnetotransport phenomenon arising from combined effects of spin-orbit coupling and broken symmetry of a ferromagnetically ordered state of the system. In this work we focus on one…
Magnetic anisotropy in complex oxides often originates from the complex interplay of several factors, including crystal structure, spin-orbit coupling, and electronic interactions. Recent studies on Ru-substituted $La_{0.70}Sr_{0.30}MnO_3$…
We theoretically investigate magnetic anisotropy in materials with non-critical elements to determine which symmetry conditions and atomic shell filling favor enhanced magnetic anisotropy. We study the magnetocrystalline anisotropies (MCA)…