相关论文: Ruthenium-Europium configuration in the Eu2Ru2O7 p…
The combination of the local-density approximation (LDA) with the rotationally invariant slave-boson theory (RISB) is used to investigate the realistic correlated electronic structure of Sr$_3$Ru$_2$O$_7$. From Wannier-downfolding the…
Polycrystalline Nd2Ru2O7 samples have been prepared and examined using a combination of structural, magnetic, and electrical and thermal transport studies. Analysis of synchrotron X-ray and neutron diffraction patterns suggests some site…
Electronic bound states around charged impurities in two-dimensional systems with structural inversion asymmetry can be described in terms of a two-dimensional hydrogen atom in the presence of a Rashba spin-orbit interaction. Here, the…
This paper presents a brief synopsis of magnetization, electrical transport, specific heat measurements as well as other recent work on URu2Si2, together with some topical discussions of the groundstate properties in relation to…
Motivated by studies of coexisting electron correlation and spin-orbit coupling effect in Na$_2$IrO$_3$ and a recent experiment of its 4d analogue Li$_2$RhO$_3$, we performed first-principles calculations of the rhodium oxide compound. The…
We demonstrate that nontrivial multiband topological invariants of electronic wavefunctions can be revealed through orbital magnetization responses to external magnetic fields. We find that decomposing orbital magnetization into energetic…
Europium, one of the rare earth elements, exhibits +2 and +3 valence states and has been widely used for magnetic modification of materials. Based on density functional theory calculations, we predict the 2D EuBr/graphene heterojunctions to…
We have calculated the electronic structure of the tetragonal L1$_0$ ordered FeCu by solving self-consistently a tight-binding Hamiltonian for s, p and d electrons. We have found by total energy calculation that this structure is…
Magnetic properties of the electride compound Y$_2$C were investigated by muon spin rotation and magnetic susceptibility on two samples with different form (poly- and single-crystalline), to examine the theoretically-predicted Stoner…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
High-quality single crystals of EuAuAs were studied by means of powder x-ray diffraction, magnetization, magnetic susceptibility, heat capacity, electrical resistivity and magnetoresistance measurements. The compound crystallizes with a…
Applying linear response and the magnetic force theorem in correlated density functional theory, the inter-sublattice exchange constants of antiferromagnetic Eu are calculated and found to vanish near the pressure of P$_c$=82 GPa, just…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
The intercalation of Eu underneath Gr on Ir(111) is comprehensively investigated by microscopic, magnetic, and spectroscopic measurements, as well as by density functional theory. Depending on the coverage, the intercalated Eu atoms form…
We perform first-principles calculations to determine the electronic, magnetic and transport properties of rare-earth dichalcogenides taking a monolayer of the H-phase EuS$_2$ as a representative. We predict that the H-phase of the EuS$_2$…
We explore the electronic structure of ultralong-range pentaatomic Rydberg molecules from a merger of a Rydberg atom and two ground state heteronuclear diatomic molecules. Our focus is on the interaction of Rb($23s$) and Rb($n=20$, $l\ge…
Rutile-type RuO2 likely supports a simple antiferromagnetic structure which can be verified by x-ray Bragg diffraction. Three magnetic motifs that do not break translation symmetry are explored in calculations of amplitudes suitable for…
The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ \mu_B$…
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…