Andrei Malashevich

Tuning the Structure of Nickelates to Achieve Two-Dimensional Electron Conduction

Metallic electronic transport in nickelate heterostructures can be induced and confined to two dimensions (2D) by controlling the structural parameters of the nickel-oxygen planes.

First-principles DFT plus GW study of oxygen vacancies in rutile TiO2

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT + GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative U defect, where U is the defect electron addition energy. For Fermi level values below similar to 2.8 eV (relative to the valence-band maximum), we find the +2 charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

Chern-Simons orbital magnetoelectric coupling in generic insulators

We present a Wannier-based method to calculate the Chern-Simons orbital magnetoelectric coupling in the framework of first-principles density-functional theory. In view of recent developments in connection with strong

Natural optical activity and its control by electric field in electrotoroidic systems

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Full magnetoelectric response of Cr2O3 from first principles

topological insulators, we anticipate that the Chern-Simons contribution to the magnetoelectric coupling could, in special cases, be as large or larger than the total magnetoelectric coupling in known magnetoelectrics, such as Cr

Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles

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Imaging the buried MgO/Ag interface: Formation mechanism of the STM contrast

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Band theory of spatial dispersion in magnetoelectrics

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Controlling Mobility in Perovskite Oxides by Ferroelectric Modulation of Atomic-Scale Interface Structure

. The results of our calculations for the ordinary magnetoelectrics Cr

Orbital magnetoelectric coupling at finite electric field

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