Bheema Lingam Chittari

Electronic and magnetic properties of single-layer M P X 3 metal phosphorous trichalcogenides

We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX

Optimum thickness of soft magnetic phase in FePt/FeCo permanent magnet superlattices with high energy product and large magnetic anisotropy energy

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Atomic structure, alloying behavior, and magnetism in small Fe-Pt clusters

(M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as single-layer van der Waals materials that exhibit magnetic order. Our {\em ab initio} calculations predict that most of these single-layer materials are antiferromagnetic semiconductors. The band gaps of the antiferromagnetic states decrease as the atomic number of the chalcogen atom increases (from S to Se, Te), leading in some cases to half-metallic ferromagnetic states or to non-magnetic metallic states. We find that the phase transition from antiferromagnetic semiconductor to ferromagnetic half-metal can be controlled by gating or by strain engineering. The sensitive interdependence we find between magnetic, structural, and electronic properties establishes the potential of this 2D materials class for applications in spintronics.

Dynamic band-structure tuning of graphene moiré superlattices with pressure

Ab initio calculations on hard/soft (FePt)m/(FeCo)n, (m = 4, 6, 8 and n = 2-2m) magnetic superlattices show that the B2 type FeCo layers become anisotropic with varying interlayer spacing and enhanced magnetic moments. The average magnetic moment in superlattices is higher than in bulk FePt, resulting in high maximum energy product for (FePt)4/(FeCo)8 which is nearly double the calculated value for bulk FePt. The calculation of the magnetic anisotropy energy shows that the optimal thickness of the soft magnetic phase for good permanent magnet behaviour of the superlattice is less than ∼2 nm.