First-principles investigation of the magnetoelectric properties of BaMnO.

Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations we study the ground state magnetic behaviour of BaMnOwhich has been classified as a type-II multiferroic in recent experiments. Our constrained moment calculations with the proposed experimental magnetic structure shows the spontaneous emergence of a polar mode giving rise to an electrical polarisation comparable to other known type-II multiferroics.

Dynamic chiral magnetic effect and anisotropic natural optical activity of tilted Weyl semimetals.

We study the dynamic chiral magnetic conductivity (DCMC) and natural optical activity in an inversion-broken tilted Weyl semimetal (WSM). Starting from the Kubo formula, we derive the analytical expressions for the DCMC for two different directions of the incident electromagnetic wave. We show that the angle of rotation of the plane of polarization of the transmitted wave exhibits remarkable anisotropy and is larger along the tilt direction.

Bulk band inversion and surface Dirac cones in LaSb and LaBi: Prediction of a new topological heterostructure.

We perform ab initio investigations of the bulk and surface band structures of LaSb and LaBi and resolve the existing disagreements about the topological property of LaSb, considering LaBi as a reference. We examine the bulk band structure for band inversion, along with the stability of surface Dirac cones (if any) to time-reversal-preserving perturbations, as a strong diagnostic test for determining the topological character of LaSb, LaBi and LaSb-LaBi multilayer. A detailed ab initio investigation of a multilayer consisting of alternating unit cells of LaSb and LaBi shows the presence of band inversion in the bulk and a massless Dirac cone on the (001) surface, which remains stable under the influence of time-reversal-preserving perturbations, thus confirming the topologically non-trivial nature of the multilayer in which the electronic properties can be tailored as per requirement.

Antisite-disorder engineering in La-based oxide heterostructures via oxygen vacancy control.

It has been realized lately that disorder, primarily in the form of oxygen vacancies, cation stoichiometry, atomic inter-diffusion and antisite defects, has a major effect on the electronic and transport properties of a 2D electron liquid at oxide hetero-interfaces - the first and the last being the two key players. In order to delineate the roles of these two key factors, we have investigated the effect of oxygen vacancies on the antisite disorder at a large number of interfaces separating two La-based transition metal oxides, using density functional theory. The oxygen vacancy is found to suppress antisite disorder in some heterostructures thereby stabilizing the ordered structure, while in some others, it tends to favor disorder, opening up the possibility of using it to control the order.

Comparative study of the compensated semi-metals LaBi and LuBi: a first-principles approach.

We have investigated the electronic structures of LaBi and LuBi, employing the full-potential all electron method as implemented in Wien2k. Using this, we have studied in detail both the bulk and the surface states of these materials. From our band structure calculations we find that LuBi, like LaBi, is a compensated semi-metal with almost equal and sizable electron and hole pockets.