Sumanta BHANDARY

Post-Doctorant

Equipe de recherche : Matière condensée

Thématique de recherche :

My principle research area is ab-initio modelling of molecular spintronics comprising correlated organometallic molecules. The aim is to provide an in-depth theory guided rationale to identify suitable molecular systems and mechanisms that can be integrated in a practical device.

 
I graduated from Uppsala University, Sweden in 2014 with a PhD in the filed of theoretical condensed matter physics. My thesis work involved, predominantly, band-gap tailoring in novel 2D materials (such as Graphene, boron nitride etc.) and their dimensional, as well as functional (chemical) derivatives; and access and manipulation of molecular states in organometallic compounds for information processing. 
 
I have developed the charge self-consistency (CSC) in density functional theory + dynamical mean field theory (DFT+DMFT) within the program packages, Wien2k, w2dynamics and wannier90. Beyond the conventional DFT+DMFT technique, the method incorporates changes in the electronic density due to correlation effects and determines it in a self-consistent way. The CSC effects are particularly important in the situations of correlation induced inter-orbital or inter-site charge transfer. 
 
Currently, I’m working on the understanding of conformation switch in strongly correlated molecular systems and their efficient integration in molecular device architecture. In this context, I use state-of-the-art DFT and many-body techniques, such as Anderson’s impurity model (AIM) and GW approach. Through an intelligent coupling to the device environment, I am exploring the feasibilities of manipulation of properties at the single molecule level.
 
 
Courriel prenom.nom@polytechnique.edu
Tél. +33(0) 1 69 33 42 90
Adresse CPHT, Ecole Polytechnique, 91128 Palaiseau cedex, France
Bureau Aile 0, Pièce 10111

 

Sujet de thèse : "First Principles Studies of Functional Materials Based on Graphene and Organometallics", supervised by Prof. Biplab Sanyal and Prof. Olle Eriksson, Uppsala University (2014) [Link]

 

Sélection de publications :

S Bhandary, M Schüler, P Thunström, I di Marco, B Brena, O Eriksson, T Wehling, B Sanyal
Correlated electron behavior of metal-organic molecules: Insights from density functional theory combined with many-body effects using exact diagonalization
Physical Review B 93 (15), 155158 (2016)

S Bhandary, E Assmann, M Aichhorn, K Held
Charge self-consistency in density functional theory combined with dynamical mean field theory: k-space reoccupation and orbital order
Physical Review B 94 (15), 155131 (2016)

D Klar, S Bhandary, A Candini, L Joly, P Ohresser, S Klyatskaya, M Schleberger, M Ruben, M Affronte, O Eriksson, B Sanyal, H Wende
Field-regulated switching of the magnetization of Co-porphyrin on graphene
Physical Review B 89 (14), 144411 (2014)

S Bhandary, O Eriksson, B Sanyal
Defect controlled magnetism in FeP/graphene/Ni (111)
Scientific Reports 3, 3405 (2013)

S Bhandary, S Ghosh, H Herper, H Wende, O Eriksson, B Sanyal
Graphene as a reversible spin manipulator of molecular magnets
Physical Review Letters 107 (25), 257202 (2011)

J Zhu, S Bhandary, B Sanyal, H Ottosson
Interpolation of Atomically Thin Hexagonal Boron Nitride and Graphene: Electronic Structure and Thermodynamic Stability in Terms of All-Carbon Conjugated Paths and Aromatic Hexagons
The Journal of Physical Chemistry C 115 (20), 10264-10271 (2011)

S Bhandary, O Eriksson, B Sanyal, MI Katsnelson
Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading
Physical Review B 82 (16), 165405 (2010)

 

For a complete list please click here.

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