Antiferromagnetism versus Kondo screening in the two-dimensional periodic Anderson model at half filling: Variational cluster approach

The variational cluster approach (VCA) based on the self-energy functional theory is applied to the two-dimensional symmetric periodic Anderson model at half filling. We calculate a variety of physical quantities including the staggered moments and single-particle spectra at zero temperature to show that the symmetry breaking due to antiferromagnetic ordering occurs in the strong coupling region, whereas in the weak coupling region, the Kondo insulating state without symmetry breaking is realized. The critical interaction strength is estimated. We thus demonstrate that the phase transition due to competition between antiferromagnetism and Kondo screening in the model can be described quantitatively by VCA.

Theoretical study of the electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$

We consider electronic properties of hollandite vanadate K$_2$V$_8$O$_{16}$, a one-dimensional zigzag-chain system of $t_{2g}$ orbitals in a mixed valent state. We first calculate the Madelung energy and obtain the relative stability of several charge-ordering patterns to determine the most stable one that is consistent with the observed superlattice structure. We then develop the strong-coupling perturbation theory to derive the effective spin-orbit Hamiltonian, starting from the triply-degenerate $t_{2g}$ orbitals in the VO$_6$ octahedral structure. We apply an exact-diagonalization technique on small clusters of this Hamiltonian and obtain the orbital-ordering pattern and spin structures in the ground state. We thereby discuss the electronic and magnetic properties of K$_2$V$_8$O$_{16}$ including predictions on the outcome of future experimental studies.