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The zero temperature Mott transition region in antiferromagnetic, spin S=5/2 MnO is probed using the correlated band theory LSDA+U method. The first transition encountered is an insulator-insulator volume collapse within the rocksalt structure that is characterized by an unexpected Hund's rule violating `spin-flip' moment collapse. This spin-flip to S=1/2 takes fullest advantage of the anisotropy of the Coulomb repulsion, allowing gain in the kinetic energy (which increases with decreasing volume) while retaining a sizable amount of the magnetic exchange energy. While transition pressures vary with the interaction strength, the spin-flip state is robust over a range of interaction strengths and for both B1 and B8 structures.
Thermoelectric effects enable the direct conversion between thermal and electrical energy and provide an alternative route for power generation and refrigeration. The clathrate Ba8Ga16Ge30 has the highest figure of merit (ZT ~ 1) among other members in the family of type-I inorganic clathrates. Enhancement of the thermoelectric properties have been observed in multilayered superlattices, quantum wires and in nanostructured materials, either due to the increase in power-factor (S^{2}\sigma) or due to the reduction of lattice thermal conductivity (\kappa). Here, we investigate the thermoelectric properties of two-dimensional slabs with varying thickness of Ba8Ga16Ge30 using semi-classical Boltzmann transport theory with constant scattering approximation. We observe that, there exists a delicate balance between the electrical conductivi...
The magnetic nature of Cs$_{2}$AgF$_{4}$, an isoelectronic and isostructural analogue of La$_2$CuO$_4$, is analyzed using density functional calculations. The ground state is found to be ferromagnetic and nearly half metallic. We find strong hybridization of Ag-$d$ and F-$p$ states. Substantial moments reside on the F atoms, which is unusual for the halides and reflects the chemistry of the Ag(II) ions in this compound. This provides the mechanism for ferromagnetism, which we find to be itinerant in character, a result of a Stoner instability enhanced by Hund's coupling on the F.
We have grown single crystals of EuFe2As2 and investigated its electrical transport and thermodynamic properties. Electrical resistivity and specific heat measurements clearly establish the intrinsic nature of magnetic phase transitions at 20 K and 195 K. While the high temperature phase transition is associated with the itinerant moment of Fe, the low temperature phase transition is due to magnetic order of localized Eu-moments. Band structure calculations point out a very close similarity of the electronic structure with SrFe2As2. Magnetically, the Eu and Fe2As2 sublattice are nearly de-coupled.
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