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Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
To understand the orbital ordering of $LaMnO_3$ in the ground state, we study it in the A-type spin antiferromagnetic state. We calculate the two-dimensional response functions associated with the Jahn-Teller $Q_2$ and $Q_3$ distortions and…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
The phase diagram of half-doped manganite systems of formula A_{0.5}A'_{0.5}MnO_3 is investigated within a single-orbital model incorporating magnetic double-exchange and superexchange, together with intersite Coulomb and electron-lattice…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
Charge-state transitions of a single Cu-phthalocyanine molecule adsorbed on an insulating layer of NaCl on Cu(111) are probed by means of alternate charging scanning tunneling microscopy. Real-space imaging of the electronic transitions…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We report Electron Paramagnetic Resonance measurements on single crystalline and powder samples of Nd_0.5Ca_0.5MnO_3 across the charge-ordering transition at T_co=240 K down to the antiferromagnetic ordering transition at T_N = 140 K. The…
A theoretical model is proposed for the (0,0,1) superlattice manganite system (LaMnO$_3$)$_n$(SrMnO$_3$)$_m$. The model includes the electron-electron, electron-phonon, and cooperative Jahn-Teller interactions. It is solved using a version…
A non-trivial balance between Coulomb repulsion and kinematic effects determines the electronic structure of correlated electron materials. The use electromagnetic fields strong enough to rival these native microscopic interactions allows…
The discovery that the interface between two band gap insulators LaAlO3 and SrTiO3 is highly conducting has raised an enormous interest in the field of oxide electronics. The LAlO3/SrTiO3 interface can be tuned using an electric field and…