相关论文: Local force method for the ab initio tight-binding…
We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this…
The chiral magnets with topological spin textures provide a rare platform to explore topology and magnetism for potential application implementation. Here, we study the magnetic dynamics of several spin configurations on the monoaxial…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
We solve the 3D periodic Anderson model via two impurity DMFT. We obtain the temperature v.s. hybridization phase diagram. In approaching the quantum critical point (QCP) both the Neel and lattice Kondo temperatures decrease and they do not…
The Kitaev model, renowned for its exact solvability and potential to host non-Abelian anyons, remains a focal point in the study of quantum spin liquids and topological phases. While much of the existing literature has employed Majorana…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
We propose a new criterion for distinguishing the Hertz-Millis (HM) and the local quantum critical (LQC) mechanism in heavy fermion systems with a magnetic quantum phase transition (QPT). The criterion is based on our finding that the spin…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
An important contribution to the thermoelectric and spin-caloric transport properties in magnetic materials at elevated temperatures is the formation of a spin-disordered state due to local moment fluctuations. This effect has not been…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We use the spin-rotation-invariant Green's function method as well as the high-temperature expansion to discuss the thermodynamic properties of the frustrated spin-$S$ $J_{1}$-$J_{2}$ Heisenberg magnet on the body-centered cubic lattice. We…
We present a novel finite-temperature second-order perturbation method incorporating spin-orbit coupling to investigate the temperature-dependent site-resolved contributions to the magnetocrystalline anisotropy energy (MAE), specifically…
We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using…
We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on planewaves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the…
We consider two-band double exchange model and calculate the critical temperature in ferromagnetic regime (Curie temperature). The localized spins are represented in terms of the Schwinger-bosons, and two spin-singlet Fermion operators are…
We present a spin-rotation-invariant Green-function theory for the dynamic spin susceptibility in the spin-1/2 antiferromagnetic t-J Heisenberg model on the honeycomb lattice. Employing a generalized mean-field approximation for arbitrary…