Related papers: Fully First-Principles Approach in Studying Topolo…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We study the Fe/W(110) monolayer system through a combination of first principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin waves parallel to the [001] direction. Our results compare…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…
The recently discovered two-dimensional (2D) magnetic insulator CrI$_3$ is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk, but an antiferromagnet in bilayer form, with its magnetic…
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…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system using a generalization of the adiabatic approximation. The…
Magnons dominate the magnetic response of the recently discovered insulating ferromagnetic two dimensional crystals such as CrI$_3$. Because of the arrangement of the Cr spins in a honeycomb lattice, magnons in CrI$_3$ bear a strong…
Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…
Gray Tin is attracting much more interest as a topological quantum material, which has a precisely controlled composition and can be a material for spintronic devices. However, the spin dynamics in gray Tin is largely unknown. In this…
This work describes topological magnon transport in zigzag CrI$_3$ nanoribbons (ZNR) in presence of edge strain. Exchange coupling terms under strain are obtained from first-principles calculations, and the topological properties are…
A physically transparent and mathematically simple semiclassical model is employed to examine dynamics in the central-spin problem. The results reproduce a number of previous findings obtained by various quantum approaches and, at the same…
We develop a comprehensive theory of twisted bilayer magnetism. Starting from the first-principles calculations of two-dimensional honeycomb magnet CrI3, we construct the generic spin models that represent a broad class of twisted bilayer…
Recent advances in electron spin resonance techniques have allowed the manipulation of the spin of individual atoms, making magnetic atomic chains on superconducting hosts one of the most promising platform where topological…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
Monolayer chromium trihalides, the archetypal two dimensional (2D) magnetic materials, are readily suggested as a promising platform for high frequency magnonics. Here we detail the spin wave properties of monolayer CrBr$_3$ and CrI$_3$,…
Controlling magnon densities in magnetic materials enables driving spin transport in magnonic devices. We demonstrate the creation of large, out-of-equilibrium magnon densities in a thin-film magnetic insulator via microwave excitation of…
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry…