相关论文: Unexpected trend of exchange interactions in Fe cl…

Using density functional theory, we investigate the interplay between the stacking order and sequence of bilayers composed of an Fe and a Rh layer on the Re(0001) and their magnetic properties. We find that fcc/ffc stacked bilayers are…

We study the magnetic interactions in atomic layers of Fe and 5d transition-metals such as Os, Ir, and Pt on the (001) surface of Rh using first-principles calculations based on density functional theory. For both stackings of the 5d-Fe…

We demonstrate the occurrence of compensated spin configurations in Fe clusters and monolayers on Ru(0001) and Rh(111) by a combination of X-ray magnetic circular dichroism experiments and first-principles calculations. Our results reveal…

We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…

The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…

We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…

Employing $\textit{ab-initio}$ density functional theory (DFT), we performed a systematic investigation of the electronic structures and the magnetic properties of atomic bilayers composed of a 4$d$ transition-metal layer (Rh, Pd and Ru)…

Magnetic exchange interactions (MEIs) in kagome magnets exhibit rich features due to the interplay of charge, spin, orbital and lattice degrees of freedom, giving rise to a variety of exotic quantum states. Through first-principles…

Using spin-polarized scanning tunneling microscopy and density functional theory we demonstrate the occurrence of a novel type of noncollinear spin structure in Rh/Fe atomic bilayers on Ir(111). We find that higher-order exchange…

We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…

Using spin-polarized scanning tunneling microscopy and density functional theory, we have studied the magnetic properties of Pd/Fe atomic bilayers on Re(0001). Two kinds of magnetic ground states are discovered due to different types of…

Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also…

In this study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell of…

Cu$_2$Fe$_2$Ge$_4$O$_{13}$ is a bicomponent compound that consists of Cu dimers and Fe chains with separate energy scale. By inelastic neutron scattering technique with high-energy resolution we observed the indirect Fe - Fe exchange…

Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…

We present a systematic study of higher-order exchange interactions beyond the pair-wise Heisenberg exchange in transition-metal trilayers based on density functional theory calculations. We show that these terms can play an important role…

We calculated the structural, electronic and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy are…

The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…

A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within spin-density functional theory, thus to identify the ground state…

In numerous diluted magnetic semiconductor (DMS) systems, the competition takes place between the short-range antiferromagnetic (AF) superexchange interactions and the long-range Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling mediated by the…