Sergey Y. Savrasov

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We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional theory of electronic structure. We apply the method to study the phonon dispersions of Mott insulators NiO and MnO in(More)
The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a(More)
We constructed computer-based simulations of the lattice dynamical properties of plutonium using an electronic structure method, which incorporates correlation effects among the f-shell electrons and calculates phonon spectra at arbitrary wavelengths. Our predicted spectrum for the face-centered cubic delta phase agrees well with experiments in the elastic(More)
Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site Coulomb correlation U and exotic electronic properties, in(More)
Understanding exotic, non-s-wave-like states of Cooper pairs is important and may lead to new superconductors with higher critical temperatures and novel properties. Their existence is known to be possible but has always been thought to be associated with non-traditional mechanisms of superconductivity where electronic correlations play an important role.(More)
Using a novel many-body approach, we report lattice dynamical properties of UO2 and PuO2 and uncover various contributions to their thermal conductivities. Via calculated Grüneisen constants, we show that only longitudinal acoustic modes having large phonon group velocities are efficient heat carriers. Despite the fact that some optical modes also show(More)
To date, spin generation in three-dimensional topological insulators is primarily modelled as a single-surface phenomenon, attributed to the momentum-spin locking on each individual surface. In this article, we propose a mechanism of spin generation where the role of the insulating yet topologically non-trivial bulk becomes explicit: an external electric(More)
To understand newly discovered superconductivity in Fe-based systems, we investigate the electronic structure and magnetic properties of Fe_{1+x}Te using first-principles density functional calculations. While the undoped FeTe has the same Fermi surface nested at (pi,pi) as in Fe arsenides, doping by approximately 0.5 electrons reveals a novel square-type(More)
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in local density approximation+U electronic structure calculation. Within the mean field approximation, exchange constants can be mapped into a series of total energy calculations by the pair-flip(More)