相关论文: Computational Design of Axion Insulators Based on …
Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be…
Complex oxides with $4d$ and $5d$ transition-metal ions recently emerged as a new paradigm in correlated electron physics, due to the interplay between spin-orbit coupling and electron interactions. For $4d$ and $5d$ ions, the spin-orbit…
Three-dimensional (3D) topological spin textures emerge as promising quasi-particles for encoding information in future spintronic devices. The third dimension provides more malleability regarding their magnetic properties as well as more…
Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…
Magnetic insulators are often antiferromagnetic (AFM) and layered AFM compounds usually show low ordering temperature. On the other hand, layered ferromagnetic (FM) insulators with high-TC are very rare although they could be quite useful…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
In the present work, we investigate the applicability of the LSDA+$U$ method in understanding the electronic and magnetic properties of a geometrically frustrated ZnV$_2$O$_4$ compound, where the delicate balance of electrons, lattice,…
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…
Topological insulators are candidates to open up a novel route in spin based electronics. Different to traditional ferromagnetic materials, where the carrier spin-polarization and magnetization are based on the exchange interaction, the…
Quantum spin Hall (QSH) insulators are versatile platforms for exploring exotic quantum phases, especially when combined with high-order van Hove singularities (VHSs) that enhance electron correlations. However, perfect spin Hall…
We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site…
We show that continuous and spin-lattice models of chiral ferro- and antiferromagnets provide the existence of an infinite number of stable soliton solutions of any integer topological charge. A detailed description of the morphology of new…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
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 Zintl compound AIn2X2 (A = Ca, Sr, and X = P, As), as a theoretically predicted new non-magnetic topological insulator, requires experiments to understand their electronic structure and topological characteristics. In this paper, we…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
The nature of the electronic groundstate of Ba2IrO4 has been addressed using soft X-ray absorption and inelastic scattering techniques in the vicinity of the oxygen K edge. From the polarization and angular dependence of XAS we deduce an…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
Spin-orbit coupling with bosons gives rise to novel properties that are absent in usual bosonic systems. Under very general conditions, the conventional ground state wavefunctions of bosons are constrained by the "no-node" theorem to be…
Magnetic skyrmions and antiskyrmions are topologically protected quasiparticles exhibiting a whirling spin texture in real space. Antiskyrmions offer some advantages over skyrmions as they are expected to have higher stability and can be…