相关论文: First-principles study of the electronic and magne…

A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…

We report investigations on the ground state magnetic properties of intermetallic compound GdCu through dc magnetization measurements. GdCu undergoes first order martensitic type structural transition over a wide temperature window of…

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…

Low-temperature electron paramagnetic resonance measurements are performed on single crystals of LiY_{1-x}Gd_xF_4 with weak x=0.005 and moderate x=0.05 concentration of Gd ions. Modeling of the experimental spectra allows us to precisely…

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…

This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…

A comprehensive experimental and theoretical study of the low temperature properties of GdCoIn$_5$ was performed. Specific heat, thermal expansion, magnetization and electrical resistivity were measured in good quality single crystals down…

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…

Magnetic and electronic properties of the recently-discovered material Sr8CaRe3Cu4O24 were investigated by means of a quantum Monte Carlo simulation, the Green function method and the LSDA+U (local spin-density approximation plus the…

We report complex magnetic, magnetoresistance (MR) and magnetocaloric properties of Gd4RhAl and Tb4RhAl forming in the Gd4RhIn type cubic structure. Though the synthesis of the compounds was reported long ago, to our knowledge, no attempt…

We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…

The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…

We present detailed calculations of the magnetic ground state properties of Cs$_2$CuCl$_4$ in an applied magnetic field, and compare our results with recent experiments. The material is described by a spin Hamiltonian, determined with…

Detailed experimental investigations of thermal and magnetic properties are presented for Cu(NH3)4SO4.H2O, an ideal uniform Heisenberg spin half chain compound. A comparison of these properties with relevant spin models is also presented.…

Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…

The density functional theory (DFT)+$U$ method is a pragmatic and effective approach for calculating the ground-state properties of strongly-correlated systems, and linear response calculations are widely used to determine the requisite…

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…

Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…

We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…

We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…