## About

27

Publications

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Introduction

Crystals are attractive in nature w. r. t. look as well as basic physics. Their outside look is as glossy and colourful as their physical properties are. Increasing need of technology for humankind has made crystalline materials precious. Why is that so? That needs analysis of physical and chemical properties of crystalline materials. That is what I find interesting to study.

Additional affiliations

April 2015 - April 2016

**University of Duisburg-Essen, Duisburg, Germany**

Position

- PostDoc Position

Education

June 2007 - June 2009

**Presidency College University of Calcutta**

Field of study

- Physics

## Publications

Publications (27)

We report the investigation of the spin Hall angle (SHA) of Rhodium (Rh) and the effective magnetic damping constant of Ni80Fe20 in Rh (10 nm)/Ni80Fe20 (10 nm) bilayer system using Spin Torque Ferromagnetic Resonance (STFMR) spectroscopy and density functional theory based analysis. The filtered DC output voltages from Rh (10 nm)/Ni80Fe20 (10 nm) b...

Emergent relativistic quasiparticles in Weyl semimetals are the source of exotic electronic properties such as surface Fermi arcs, the anomalous Hall effect and negative magnetoresistance, all observed in real materials. Whereas these phenomena highlight the effect of Weyl fermions on the electronic transport properties, less is known about what co...

We explore dynamic interactions between the crystal lattice and magnetic degrees of freedom in a frustrated magnetic system using the example of a pyrochlore quantum spin-ice candidate Pr2Zr2O7. Using Raman scattering spectroscopy we demonstrate that crystal electric field excitations of Pr3+, which define the magnetic properties of Pr2Zr2O7, canno...

Magnetic materials with pyrochlore crystal structure form exotic magnetic states due to the high lattice frustration. In this work we follow the effects of coupling of the lattice and electronic and magnetic degrees of freedom in two Praseodymium-based pyrochlores Pr$_2$Zr$_2$O$_7$ and Pr$_2$Ir$_2$O$_7$. In both materials the presence of magnetic i...

Pr$_2$Zr$_2$O$_7$ is a pyrochlore quantum spin-ice candidate. Using Raman scattering spectroscopy we probe crystal electric field excitations of Pr$^{3+}$, and demonstrate the importance of their interactions with the lattice. We identify a vibronic interaction with a phonon that leads to a splitting of a doublet crystal field excitation at around...

Emergent relativistic quasiparticles in Weyl semimetals are the source of exotic electronic properties such as surface Fermi arcs, the anomalous Hall effect, and negative magnetoresistance, all observed in real materials. Whereas these phenomena highlight the effect of Weyl fermions on the electronic transport properties, less is known about what c...

Time-reversal broken Weyl semimetals have attracted much attention recently, but certain aspects of their behavior, including the evolution of their Fermi surface topology and anomalous Hall conductivity with Fermi-level position, have remained underexplored. A promising route to obtain such materials may be to start with a nonmagnetic Dirac semime...

The binary intermetallic materials, M3Sn2 (M=3d transition metal) present a new class of strongly correlated systems that naturally allows for the interplay of magnetism and metallicity. Using first principles calculations we confirm that bulk Fe3Sn2 is a ferromagnetic metal, and show that M=Ni and Cu are paramagnetic metals with nontrivial band st...

The spin-orbital-entangled Kramers doublet, known as the Jeff=1/2 pseudospin driven by large spin-orbit coupling (SOC), appears in layered iridates and α−RuCl3, manifesting a relativistic Mott insulating phase. Such entanglement, however, seems barely attainable in 3d transition metal oxides, where the SOC is small and the orbital angular momentum...

Based on first-principles density-functional theory (DFT) calculations, we report that the transition-metal bis-dithiolene, M3C12S12 (M = Mn and Fe), complexes can be a two-dimensional (2D) ferromagnetic insulator with nontrivial Chern number. Among various synthetic pathways leading to metal bis-dithiolenes, the simplest choice of ligand, Benzene-...

We present results indicating that Chern insulator states can be achieved in the recently synthesized pristine chromium triiodide (CrI3) by either electron or hole doping. Our first-principles density-functional-theory calculations confirmed that monolayer CrI3 show nontrivial Chern number C in both the valence and conduction bands. By introducing...

Motivated by the goal of realizing topological phases in thin films and heterostructures of correlated oxides, we propose here a quantum anomalous Hall insulator (QAHI) in ultrathin films of double perovskites based on mixed 3d-5d or 3d-4d transition metal ions, grown along the [111] direction. Considering the specific case of ultrathin Ba2FeReO6,...

Perovskite (LaXO3)2/(LaAlO3)4(111) superlattices with X spanning the entire 3d transition-metal series combine the strongly correlated, multiorbital nature of electrons in transition-metal oxides with a honeycomb lattice as a key feature. Based on density functional theory calculations including strong interaction effects, we establish trends in th...

Perovskite bilayers with (111)-orientation combine a honeycomb lattice as a
key feature with the strongly correlated, multiorbital nature of electrons in
transition metal oxides. In a systematic DFT+$U$ study of (111)-oriented
(La$X$O$_3$)$_2$/(LaAlO$_3$)$_4$ superlattices, we establish trends in the
evolution of ground states versus band filling i...

Using density functional theory calculations, we establish that the
half-metallicity of bulk Ba2FeReO6 survives down to 1 nm thickness in
BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111)
directions. The confinement of the two-dimensional (2D) electron gas in this
quantum well structure arises from the suppressed hybridizatio...

Through first-principles calculations, we study the electronic structure of double-perovskite iridates with Ir in the d4 valence state. Contrary to the expected strong spin-orbit driven J=0 nonmagnetic state, we find finite moment at the Ir site, exhibiting breakdown of the J=0 state. We further find the band structure effect rather than the crysta...

We investigate theoretically the possible low temperature structural distortion in the pyrochlore based ruthenate compound ${\mathrm{Hg}}_{2}{\mathrm{Ru}}_{2}{\mathrm{O}}_{7}$. Our study reveals a signature of structural distortion leading to charge disproportionation between the Ru ions in the unit cell. The charge disproportion is found to be dri...

Our combined experimental and theoretical study reveals unusually large cobalt-oxygen covalency in CoO4
tetrahedral unit of a barium cobalt oxychloride compound. This drives significant charge redistribution, resulting into large hole density on tetrahedral oxygens, which effectively behave as “positively charged” anions. These positively charged o...

We propose here a first-principles, parameter free, real space method for the
study of disordered extended defects in solids. We shall illustrate the power
of the technique with an application to graphene sheets with randomly placed
Stone-Wales defects and shall examine the signature of such random defects on
the density of states as a function of...

We examine the concept of spatial ergodicity in disordered systems. Our aim
is to understand why experimenters in some situations observe the configuration
average of global properties in a single sample. We describe two techniques :
one of which directly calculates the spatial average of a single sample, and
another which explicitly obtains the co...

Mixed sodium nickel hydroxide phosphate, Na2Ni3(OH)2(PO4)2, has been synthesized hydrothermally from the system NiCO3-Na4P2O7-NaCl-H2O. Its monoclinic crystal structure has been determined by single crystal X-ray diffraction: a = 14.259(5), b = 5.695(2), c = 4.933(1) Å, β = 104.28(3)°, space group C2/m, Z = 2, ρc = 3.816 g cm(-3), R = 0.026. The un...

A new compound, Rb2Cu3(P2O7)2, has been obtained from the melt in the Rb–Cu–P–O system. Its monoclinic crystal structure was determined by single-crystal X-ray diffraction: space group P21/c, Z = 2, a = 7.7119(8) Å, b = 10.5245(9) Å, c = 7.8034(9) Å, β = 103.862(5)° at 293 K, R = 0.030. The copper ions show coordination number (CN) 6 (4+2, distorte...

Using first-principles, density functional theory based calculations, we explore the microscopic origin of the switching from antiferromagnetic to ferromagnetic behavior, in replacing Sr by Ca in Sr 2 CrSbO 6 double perovskite. Our study reveals that the difference in the strength of covalency between Sr and Cr compared to that between Ca and Cr, a...

We construct an effective spin Hamiltonian for YMn2O5 through analysis of first-principles density-functional theory results. Using our first-principles-derived spin Hamiltonian we calculate the magnon dispersion of this compound and compare with the experimentally measured spectra probed using inelastic neutron scattering. Our first-principles-der...

Using first-principles density functional calculations, we study the electronic structure of double perovskite compound, La2CoMnO6, which is reported to be ferromagnetic insulator with a Curie temperature of about 240 K. Our calculations show that the insulating state in this compound is driven by Coulomb-assisted spin-orbit coupling operative with...

## Questions

Questions (2)

I am trying to include vdW contribution into my calculation using VASP though DFT-D2 ot DFT-D3 methods. However, the methods needs few parameters to define in INCAR like C6 , R0 and so on. Can anyone tell me how can I get those values to use for DFT-D2 or DFT-D3 in VASP.

I am trying to calculates parity eigenvalues of electronic bands using vasp. I have searched the way to find parity but those are based on model Hamiltonian approcahes. Is there any way to get parity of each occupied electronic bands?