658 citations · 727 across the 11 of their papers we have counts for
11 papers
Exploring Multiferroic Behavior in CaZnFeOsO: A Novel Layered 3-5 Double Perovskite Compound
Deepti Rajpoot, Paresh C. Rout, Nikita Acharya +1
We present a novel multiferroic double perovskite compound, CaZnFeOsO (CZFOO), exhibiting combined ferroelectric and ferrimagnetic properties. Through ab initio density functio…
Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
Pradhi Srivastava, Sayan Maity, Varadharajan Srinivasan
We present a detailed first-principles investigation of the structural and polar properties of 3D hybrid perovskite, methylhydrazinium lead chloride, MHyPbCl3, as it transitions fr…
Deciphering the nature of temperature-induced phases of MAPbBr3 by ab initio molecular dynamics
Sayan Maity, Suraj Verma, Lavanya M. Ramaniah +1
We present an \textit{ab initio} molecular dynamics study of the temperature-induced phases of methylammonium lead bromide (MAPbBr). We confirm that the low-temperature phase i…
Exploring the structural , electronic and magnetic properties of cation ordered 3d-5d double perovskite BiFeReO and BiFeIrO thin-films from first-principles
Paresh C. Rout, Varadharajan Srinivasan
We report a first-principles study of Bi-based 3-5 ordered double perovskite oxides (ABBO) with a 3 atom (Fe) at the B-site and 5 atoms (Re,Ir) at the…
Epitaxial strain control of hole-doping induced phases in a multiferroic Mott insulator Bi2FeCrO6
Paresh Chandra Rout, Varadharajan Srinivasan
Epitaxial strain has been shown to drive structural phase transitions along with novel functionalities in perovskite-based thin-films. Aliovalent doping at the A-site can drive an…
Phase diagram for the Harper model of the honeycomb lattice
Geo Jose, Rajesh Malla, Varadharajan Srinivasan +2
The Harper equation arising out of a tight-binding model of electrons on a honeycomb lattice subject to a uniform magnetic field perpendicular to the plane is studied. Contrasting…
Giant Ferrimagnetism and Polarization in a Mixed Metal Perovskite Metal-Organic Framework
Paresh Chandra Rout, Varadharajan Srinivasan
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagne…
Electronic topological transitions in Cd at high pressures
Varadharajan Srinivasan, B. K. Godwal, Jeffrey C. Grossman +1
Pressure-induced changes in the Fermi surface of Cd up to 40 GPa are studied using highly accurate density-functional theory calculations. The topology of Fermi surface changes at…
Origin of lowered magnetic moments in epitaxially strained thin films of multiferroic BiFeCrO
Paresh Chandra Rout, Aditya Putatunda, Varadharajan Srinivasan
We have investigated the effect of epitaxial strain on the magnetic properties and -site cation ordering in multiferroic BiFeCrO (001) thin films using a density-functio…
The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations
Varadharajan Srinivasan, Roberto Car, Daniel Sebastiani
We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals…
Strain engineering and one-dimensional organization of metal-insulator domains in single-crystal VO2 beams
J. Cao, E. Ertekin, V. Srinivasan +8
Spatial phase inhomogeneity at the nano- to microscale is widely observed in strongly-correlated electron materials. The underlying mechanism and possibility of artificially contro…