Related papers: TB2J: a python package for computing magnetic inte…
We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…
We propose a new route to generate an interband Dzyaloshinskii-Moriya interaction in metals from solely microscopic perspective. The system consists of conduction band electrons in the presence of the Rashba spin-orbit coupling which are…
Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from $ab$ $initio$ calculations based on the crystal structure. However, the…
We study the magnetic properties of the two-dimensional anisotropic antiferromagnetic spin-1/2 Heisenberg model with Dzyaloshinskii-Moriya interaction and in-plane frustration included. The method of spin Green functions within the…
We report a resonant inelastic X-ray scattering study on a single crystal of a non-stoichiometric pyrochlore iridate Tb$_{2+x}$Ir$_{2-x}$O$_{7-y}$ ($x \simeq 0.25$) that magnetically orders at $T_{\rm{N}}\simeq 50$ K. We find that the…
The thermodynamic properties of the pyrochlore Yb2Ti2O7 material are calculated using the numericallinked-cluster (NLC) calculation method for an effective anisotropic-exchange spin-1/2 Hamiltonian with parameters recently determined by…
We present a Greens function approach to calculate the Dzyaloshinskii-Moriya interactions (DMI) from first principles electronic structure calculations, that is computationally more efficient and accurate than the most-commonly employed…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…
Efficient control of magnetism with electric means is a central issue of current spintronics research, which opens an opportunity to design integrated spintronic devices. However, recent well-studied methods are mostly based on…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
The analytical package written in FORM presented in this paper allows the computation of the complete set of Feynman Rules producing the Rational terms of kind R2 contributing to the virtual part of NLO amplitudes in the Standard Model of…
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…
Magnetic interactions underpin a plethora of magnetic states of matter, hence playing a central role both in fundamental physics and for future spintronic and quantum computation devices. The Dzyaloshinskii-Moriya interaction, being chiral…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We present a calculation by including the relativistic and off-shell contributions to the interaction potentials between two spin-1/2 fermions mediated by the exchange of light spin-0 particles, in both momentum and coordinate spaces. Our…
Controlling the interaction graph between spins or qubits in a quantum simulator allows user-controlled tailoring of native interactions to achieve a target Hamiltonian. The flexibility of engineering long-ranged phonon-mediated spin-spin…
New exact and asymptotical results for the one particle Green's function of 2D electrons with combined Rashba - Dresselhaus spin - orbit interaction in the presence of in-plane uniform magnetic field are presented. A special case that…
Interacting impurity spins adsorbed on surfaces have been suggested as basic components for applications in quantum computation and spintronics. Such spins usually prefer a parallel or antiparallel configuration, but weakly non-collinear…
A higher-order relativistic k.p model is developed to describe plasmon excitations in two-dimensional (2D) electronic systems with spin-orbit coupling (SOC) and magnetic-exchange interactions. Derived entirely from ab initio band structure,…
The mechanism of spin reorientation in Nd$_{2}$Fe$_{14}$B, which is a host crystal of a well-known neodymium permanent magnet, is studied by combining first-principles calculations and Monte Carlo simulations. The spin reorientation is…