Related papers: TB2J: a python package for computing magnetic inte…
Dzyaloshinskii-Moriya interaction (DMI) at Pt/Co interfaces is investigated theoretically using two different first principles methods. The first one uses the constrained moment method to build a spin spiral in real space, while the second…
The Dzyaloshinskii-Moriya interaction is shown to result in a canting of spins in a single molecule transistor. We predict non-linear transport signatures of this effect induced by spin-orbit coupling for the generic case of a molecular…
Orbitronics is an emerging and fascinating field that explores the utilization of the orbital degree of freedom of electrons for information processing. An increasing number of orbital phenomena are being currently discovered, with…
Magnetic skyrmions are topologically protected spin swirling vertices, which are promising in device applications due to their particle-like nature and excellent controlability. Magnetic skyrmions have been extensively studied in a variety…
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorithm and its implementation for evaluating the correlated…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The magnetic exchange interaction is the one of the key factors governing the basic characteristics of magnetic systems. Unlike the symmetric nature of the Heisenberg exchange interaction, the interfacial Dzyaloshinskii-Moriya interaction…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
We study the magnetic interactions in atomic layers of Fe and 5d transition-metals such as Os, Ir, and Pt on the (001) surface of Rh using first-principles calculations based on density functional theory. For both stackings of the 5d-Fe…
Realizing sizeable Dzyaloshinskii-Moriya interaction (DMI) in intrinsic two-dimensional (2D) magnets without any manipulation will greatly enrich potential application of spintronics devices. The simplest and most desirable situation should…
We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
Trapped ions have emerged as one of the highest quality platforms for the quantum simulation of interacting spin models of interest to various fields of physics. In such simulators, two effective spins can be made to interact with arbitrary…
The complex collisional properties of atoms fundamentally limit investigations into a range of processes in many-atom ensembles. In contrast, the bottom-up assembly of few- and many-body systems from individual atoms offers a controlled…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
The feasibility of a perturbation expansion for Green's functions of the t-J model directly in terms of X-operators is demonstrated using the Baym- Kadanoff functional method. As an application we derive explicit expressions for the kernel…
Shrinking spintronic devices to the nanoscale ultimately requires localized control of individual atomic magnetic moments. At these length scales, the exchange interaction plays important roles, such as in the stabilization of…
The topologically protected magnetic spin configurations known as skyrmions offer promising applications due to their stability, mobility and localization. In this work, we emphasize how to leverage the thermally driven dynamics of an…
The feasibility of creating a Bose-Einstein condensate of magnons using a dense ensemble of nitrogen-vacancy spin defects in diamond is investigated. Through assessing a density-dependent spin exchange interaction strength and the magnetic…
We derive the microscopic spin Hamiltonian for rhombohedral CrI$_3$ using extensive first-principles density functional theory (DFT) calculations which incorporate spin-orbit coupling and Hubbard U. Our calculations indicate a dominant…
We present celmech, an open-source Python package designed to facilitate a wide variety of celestial mechanics calculations. The package allows users to formulate and integrate equations of motion incorporating user-specified terms from the…