相关论文: Direct exchange in the edge-sharing spin-1/2 compo…
We investigate the electronic properties of MXenes by three bands tight-binding model of \d_{z^2} , \d_{xy} , and \d_{x^2-y^2} orbitals. The three corresponding bands touch each other at high symmetry K point in the case of absence of…
The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…
A theory of superexchange in the mixed valent layer compound NaV2O5 is presented which provides a consistent description of exchange both in the disordered and charge ordered state. Starting from results of band structure calculations for…
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…
The defect in diamond formed by a vacancy surrounded by three nearest-neighbor nitrogen atoms and one carbon atom, $\mathrm{N}_{3}\mathrm{V}$, is found in $\approx98\%$ of natural diamonds. Despite $\mathrm{N}_{3}\mathrm{V}^{0}$ being the…
Spin-band splitting is a hallmark of altermagnetism, intrinsically linked to magnetic ordering driven by electron correlations. However, recent inconsistencies in the detection of altermagnetism in strongly correlated altermagnet candidates…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
$^{75}$As NMR measurements were performed on a polycrystalline sample of spin-1/2 alternating-spin-chain Heisenberg antiferromagnet AgVOAsO$_4$. Temperature-dependent NMR shift $K(T)$, which is a direct measure of the intrinsic spin…
The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of…
The presence of spin-orbit coupling drives the anomalous magnetotransport at oxide interfaces and forms the basis for numerous intriguing properties of these 2D electron systems, such as topologically protected phases or anti-localization.…
Effects of the spin-orbit interactions on the energy spectrum, Fermi surface and spin dynamics are studied in structural- and bulk-inversion asymmetric quasi-two-dimensional structures with a finite thickness in the presence of a parabolic…
Inelastic neutron scattering on the spin-chain compound Sr$_3$NiIrO$_6$ reveals gapped quasi-1D magnetic excitations. The observed one-magnon band between 29.5 and 39 meV consists of two dispersive modes. The spin wave spectrum could be…
Motivated by the recent neutron diffraction experiment on $YVO_3$, we consider a microscopic model where each $V^{3+}$ ion is occupied by two 3d electrons of parallel spins with two fold degenerate orbital configurations. The mean field…
Quantum gates between spin qubits can be implemented leveraging the natural Heisenberg exchange interaction between two electrons in contact with each other. This interaction is controllable by electrically tailoring the overlap between…
A classical spin model derived ab initio for rare-earth-based permanent magnet compounds is presented. Our target compound, NdFe$_{12}$N, is a material that goes beyond today's champion magnet compound Nd$_{2}$Fe$_{14}$B in its intrinsic…
We explore the physics of a spin-1/2 Heisenberg chain with Kondo interaction, $J_k$, to a two-dimensional electron gas. At weak $J_k$ the problem maps onto a Heisenberg chain locally coupled to a dissipative Ohmic bath. At the decoupled…
For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…
Vanadium spinels (ZnV_2O_4, MgV_2O_4, and CdV_2O_4) exhibit a sequence of structural and magnetic phase transitions, reflecting the interplay of lattice, orbital, and spin degrees of freedom. We offer a theoretical model taking into account…
The antiferromagnetism in transition metal compounds is mostly mediated by the bridging anions through a so-called superexchange mechanism. However, in materials like normal spinels $AB_2X_4$ with local moments only at the $A$ site, such an…
The copper fluoride $Cu_2F_5$ is a proposed stable compound that can be seen as a layered lattice of $S=1$ and $S=1/2$ sites, corresponding to copper ions. Intending to cast light on the transport properties of ferrimagnetic magnons, we use…