Related papers: Exchange coupling in transition metal monoxides: E…
We present temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
The quantum Heisenberg antiferromagnet on the stacked triangular lattice with the intralayer nearest-neighbor exchange interaction J and interlayer exchange J' is considered within the non-linear $\sigma$-model with the use of the…
A complex magnetic order of the multiferroic compound Co3TeO6 has been revealed by neutron powder diffraction studies on ceramics and crushed single crystals. The compound adopts a monoclinic structure (s.g. C2/c) in the studied temperature…
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…
The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo…
The two-dimensional (2D) van der Waals ferromagnetic semiconductors, such as CrI$_3$ and Cr$_2$Ge$_2$Te$_6$, and the 2D ferromagnetic metals, such as Fe$_3$GeTe$_2$ and MnSe$_2$, have been obtained in recent experiments and attracted a lot…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
We investigate the classical antiferromagnetic Heisenberg model on the triangular lattice with up to third-nearest neighbor exchange couplings using the Nematic Bond Theory. This approach allows us to compute the free energy and the neutron…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
We study the exchange constants of MnV$_2$O$_4$ using magnetic force theorem and local spin density approximation of density functional theory supplemented with a correction due to on-site Hubbard interaction U. We obtain the exchanges for…
Multiferroic BaMnF$_4$ powder were prepared by hydrothermal method. Hysteretic field dependent magnetization curve at 5 K confirms the weak ferromagnetism aroused from the canted antiferromagnetic spins by magnetoelectric coupling. The…
We present the results of band structure calculations for ACr2X4 (A=Zn, Cd, Hg and X=O, S, Se) spinels. Effective exchange coupling constants between Cr spins are determined by fitting the energy of spin spirals to a classical Heisenberg…
Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic transition-metal oxides with a fully self-consistent,…
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler alloys Ni2MnX with X=Ga, In, Sn and Sb are studied within the framework of the density-functional theory. The calculation of the exchange parameters is…
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…
The microscopic origin of the high Neel temperature (T_N) observed experimentally in SrTcO_3 has been examined using a combination of ab-initio electronic structure calculations and mean-field solutions of a multiband Hubbard model. The…