相关论文: Local force method for the ab initio tight-binding…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…
By employing highly sensitive millikelvin SQUID magnetometry, the magnitude of the Curie temperature as a function of the Mn concentration x is determined for thoroughly characterized Ga1-xMnxN. The interpretation of the results in the…
The $S=1/2$ Heisenberg antiferromagnet is studied on the kagom\'e lattice by using a Green's function method based on an appropriate decoupling of the equations of motion. Thermodynamic properties as well as spin-spin correlation functions…
We present a theory to study the temperature-dependent behavior of surface states in a ferromagnetic semi-infinite crystal. Our approach is based on the single-site approximation for the \emph{s-f} model. The effect of the semi-infinite…
Using the Hamiltonian formulation of Composite Fermions developed recently, the temperature dependence of the spin polarization is computed for the translationally invariant fractional quantum Hall states at $\nu=1/3$ and $\nu=2/5$ in two…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Earlier theoretical results on $p$-$d$ and $d$-$d$ exchange interactions for zinc-blende semiconductors with $\mathrm{Cr}^{2{+}}$ and $\mathrm{Mn}^{3{+}}$ ions are revisited and extended by including contributions beyond the dominating…
The thermodynamics of low dimensional spin-1/2 Heisenberg ferromagnets (HFM) in an external magnetic field is investigated within a second-order two-time Green function formalism in the wide temperature and field range. A crucial point of…
We discribe a simple way to derive spin correlation functions in 2D Ising model at critical temperature but with nonzero magnetic field at the boundary. Local magnetization (i.e. one-point function) is computed explicitly for half-plane and…
Temperature-dependent magnetic properties of Nd$_2$Fe$_{14}$B permanent magnets, i.e., saturation magnetization $M_\text{s}(T)$, effective magnetic anisotropy constants $K_i^\text{eff}(T)$ ($i=1,2,3$), domain wall width $\delta_w(T)$, and…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
We consider a Hubbard model with occupation dependent hopping integrals. Using the Hartree-Fock (H-F) approximation and the new Green function approach with inter-site kinetic averages included, we analyze the influence of the correlated…
Magnetic anisotropy is crucial for sustaining long range magnetic order in two-dimensional materials (2D) and must be taken into account by any approximate scheme for calculating critical temperatures. While 2D ferromagnets have received…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
We present an ab initio investigation of magnetic exchange interactions using the spin-spiral method implemented in the VASP code, with a comparative analysis of the self-consistent (SC) and magnetic force theorem (MFT) approaches. Using…
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…
The finite-temperature magnetic properties of Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys have been investigated. It is shown that the temperature-dependent magnetic behaviour of alloys, composed of originally magnetic and non-magnetic…
The equations-of-motion (EOM) hierarchy satisfied by the Green functions of a quantum dot embedded in an external mesoscopic network is considered within a high-order decoupling approximation scheme. Exact analytic solutions of the…
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations…