Related papers: Effective interaction model for coupled magnetism …
Determinant Quantum Monte Carlo (DQMC) is used to study the effect of non-zero hopping t_f in the localized f-band of the periodic Anderson model (PAM) in two dimensions. The low temperature properties are determined in the plane of…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
The strong interaction, i.e., quantum chromodynamics at the low energy nuclear regime, is notoriously known to be challenging for predictive modeling. Here, we use the simplest possible nuclear effective field theory (EFT), and show that in…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
High entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles based spin modelling to engineer…
The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…
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…
First-principles calculations are used to gauge different levels of approximation to calculate the magnetocrystalline anisotropy energies (MAE) of five $L1_0$ FeMe alloys (Me=Co, Cu, Pd, Pt, Au). We find that a second-order perturbation…
We describe magneto-, baro- and elastocaloric effects (MCEs, BCEs and eCEs) in materials which possess both discontinuous (first-order) and continuous (second-order) magnetic phase transitions. Our ab initio theory of the interacting…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
Recent experiments with ultracold fermionic atoms in optical lattices have provided a tuneable and clean realization of the attractive Hubbard model (AHM). In view of this, several physical properties may be thoroughly studied across the…
In $TmB_4$, localized electrons with a large magnetic moment interact with metallic electrons in boron-derived bands. We examine the nature of $TmB_4$ using full-relativistic ab-initio density functional theory calculations, approximate…
Based on analytical and numerical approaches, we investigate thermodynamic properties of CuSe2O5 at high magnetic fields which is a candidate for the strong intra-chain interaction in quasi one-dimensional (1D) quantum magnets. Magnetic…
High energy strong interaction physics is successfully described by the local renormalizable gauge theory called Quantum-Chromo-Dynamics (QCD) with quarks and gluons as ``elementary'' degrees of freedom, while intermediate energy strong…
Motivated by weak ferromagnetism (FM) in a $\tau$-type molecular conductor ($\tau$-MC), we examine its mechanism using a two-band extended Hubbard model. Applying the random phase approximation, we elucidate the uniform spin and charge…
We have investigated analitycally the phase diagram of a generalized spherical version of the Blume-Emery-Griffiths model that includes ferromagnetic or antiferromagnetic spin interactions as well as quadrupole interactions in zero and…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…
We have investigated the critical phenomenon associated with the magnetic phase transition in the half-metallic full-Heusler Co$_2$TiGe. The compound undergoes a continuous ferromagnetic to paramagnetic phase transition at the Curie…