相关论文: Cubic interaction parameters for t2g Wannier orbit…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
We consider the low-energy particle-particle scattering properties in a periodic simple cubic crystal. In particular, we investigate the relation between the two-body scattering length and the energy shift experienced by the lowest-lying…
Spin-orbit coupling is relatively weak for electrons in bulk silicon, but enhanced interactions are reported in nanostructures such as the quantum dots used for spin qubits. These interactions have been attributed to various dissimilar…
Our powder inelastic neutron scattering data indicate that \zvo is a system of spin chains that are three dimensionally tangled in the cubic phase above 50 K due to randomly occupied $t_{2g}$ orbitals of V$^{3+}$ ($3d^2$) ions. Below 50 K…
Interacting electrons in quantum dots with large Thouless number $g$ in the three classical random matrix symmetry classes are well-understood. When a specific type of spin-orbit coupling known to be dominant in two dimensional…
We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid.…
Because of the diversity of stellar masses and orbital sizes of binary systems, and the complex interaction between star-star, star-planet and planet-planet, it has been difficult to fully characterize the planetary systems associated with…
We develop a microscopic theory of multipole interactions and orderings in 5$d^2$ transition metal ion compounds. In a cubic environment, the ground state of 5$d^2$ ions is a non-Kramers $E_g$ doublet, which is nonmagnetic but hosts…
Using the complete orthonormal sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors…
A 2D square, two-bands, strongly correlated and non-integrable system is analysed exactly in the presence of many-body spin-orbit interactions via the method of Positive Semidefinite Operators. The deduced exact ground states in the high…
In the effort to design and to construct a quantum computer, several leading proposals make use of spin-based qubits. These designs generally assume that spins undergo pairwise interactions. We point out that, when several spins are engaged…
The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…
By extending the concept of Euler-angle rotations to more than three dimensions, we develop the systematics under rotations in higher-dimensional space for a novel set of hyperspherical harmonics. Applying this formalism, we determine all…
We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above…
We study the pairing symmetry of Sr$_2$RuO$_4$ through the group-theoretical approach. We emphasize the role of pairing interaction between the quasi-one-dimensional(Q1D) $d_{xz/yz}$ and quasi-two-dimensional(Q2D) $d_{xy}$ orbitals. It is…
In materials like transition metals oxides where electronic Coulomb correlations impede a description in terms of standard band-theories, the application of genuine many-body techniques is inevitable. Interfacing the realism of…
We theoretically investigate magnetic properties in the low-temperature phase with the formation of eight-site clusters, octamers, in the spinel compound CuIr$_2$S$_4$. The octamer state was considered to be a spin-singlet state induced by…
We carry out a detailed study of the role of electronic interaction on $p$ oxygen orbitals in a Mott insulator oxide (UO$_2$) and a charge transfer oxide (TiO$_2$). First, we calculate values of effective interactions \Uff, \Upp{} and…
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d…
We investigate the influence of spin-orbit coupling $\lambda$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with…