相关论文: Reexaming the ground state and magnetic properties…
In order to understand magnetic behavior observed in CmO$_2$ with non-magnetic ground state, we numerically evaluate magnetic susceptibility on the basis of a seven-orbital Anderson model with spin-orbit coupling. Naively we do not expect…
The electronic ground states of the actinide dioxides AnO2 (with An=U, Np, Pu, Am, and Cm) are investigated employing first-principles calculations within the framework of the local density approximation +U (LDA+U) approach, implemented in…
4$d$ transition metal oxide (TMO) offers an intriguing puzzle for their electronic and magnetic ground state. They are in the cross-over regime of strong spin orbit interaction (SOI) and electron-electron correlation ($U$) with quenched…
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
The properties of UO$_{2}$ result from rich $f$-electron physics, including electronic Coulomb interactions, spin-orbit and crystal field effects, as well as inter-ionic multipolar coupling. We present a comprehensive theoretical study of…
We investigate theoretically the linear conductance of a two-level quantum dot as a function of the gate voltage and different strength of coupling to the external electronic system (the reservoir). Apart from the weak coupling regime,…
Ruthenates, materials with a single magnetic Ruthenium (Ru) atom, often display an exotic array of ground states ranging from superconductivity to altermagnetism. In this work, we investigated the magnetic ground state of a least explored…
We report the systematic synthesis, crystal structure, magnetization, and powder neutron diffraction of single crystalline and polycrystalline CaCo$_2$TeO$_6$ samples. CaCo$_2$TeO$_6$ crystallizes in an orthorhombic structure with $Pnma$…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
The crystal-field ground state wave function of CeCu$_2$Si$_2$ has been investigated with linear polarized $M$-edge x-ray absorption spectroscopy from 250mK to 250K, thus covering the superconducting ($T_{\text{c}}$=0.6K), the Kondo…
We present detailed calculations of the magnetic ground state properties of Cs$_2$CuCl$_4$ in an applied magnetic field, and compare our results with recent experiments. The material is described by a spin Hamiltonian, determined with…
The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation…
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
We report magnetic properties of a 3d$^9$ (Cu$^{2+}$) magnetic insulator Cu2OSO4 measured on both powder and single crystal. The magnetic atoms of this compound form layers, whose geometry can be described either as a system of chains…
We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground…
We have synthesized Sr$_6$Co$_5$O$_{15}$, a quasi-one-dimensional oxide, measured its magnetic properties and calculated its electronic structure by ab initio techniques. We have found strong evidence for its electronic and magnetic…
We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…