相关论文: Efficient Ab-initio Multiplet Calculations for Mag…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamiltonian approach becomes consistent with an electronic…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…
Using density functional theory, we investigate the electronic and magnetic properties of $3d$ transition-metal adatoms adsorbed on a monolayer of Mn on W(110). Mn/W(110) has a noncollinear cycloidal spin-spiral ground state with an angle…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
We have presented the synthesis, structural, and magnetic properties from the experimental point of view. Then we verified our experimental observation by studying the electronic and magnetic properties of Al-doped LaMnO3 from the first…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth…
Interacting spins in quantum magnet can cooperate and exhibit exotic states like the quantum spin liquid. To explore the materialization of such intriguing states, the determination of effective spin Hamiltonian of the quantum magnet is…
We show that an individual adatom on a magnetic surface can exhibit a noncollinear spin density. Using density functional theory we study Co and Ir adatoms on a Mn monolayer on the W(110) surface which possesses a noncollinear canted spin…
The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…
We analyze the interplay of spin-valley coupling, orbital physics and magnetic anisotropy taking place at single magnetic atoms adsorbed on semiconducting transition-metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se). Orbital selection…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Our understanding of collective spin fluctuation in materials relies largely on Heisenberg-type spin Hamiltonians. Implicit in these spin models is the atomic moment picture that in transverse spin dynamics the magnetization around an atom…
A spin Hamiltonian, which characterizes interatomic interactions between spin moments, is highly valuable in predicting and comprehending the magnetic properties of materials. A deeper understanding of the microscopic origin of magnetic…
We review our recent work on the simulation, description and prediction of spin-excitations in adatoms and dimers deposited on metallic surfaces. This work done together with Douglas L. Mills, is an extension of his seminal contribution…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…