Dr. Amrita Bhattacharya

Computational Materials Simulation Laboratory,
Department of Metallurgical Engineering and Materials Science,
Indian Institute of Technology (IIT) Bombay, Powai, Mumbai
E-mail id: b_amrita[at]iitb.ac.in

Brief Bio-sketch:

Amrita has done her PhD in computational materials science from Indian Association of the Cultivation of Science, Kolkata, India. She has carried out her post doctoral research as a Max Planck scientist in Fritz Haber Institute of the Max Planck Society, Berlin, Germany for a period of about four years. Following which, she has worked as a DST Inspire faculty in CSIR National Physical Laboratory, India. She is currently working as an Asst. Prof. in the MEMS Dept. of IIT Bombay, where she joined in late 2017. The main research thrust of her group is to analyze the charge and heat transport phenomena in solid using different ab initio techniques. She also uses different statistical machine learning models to predict properties of materials for their quintessential application.

UNRAVELING THE EXCITING CHARGE AND HEAT TRANSPORT PHENOMENA IN THERMOELECTRIC COMPOUNDS

Thermoelectrics are viable alternative towards achieving a green energy economy. First principles density functional theory calculations may aid to the issue of cost effective deployment of efficient thermoelectric materials by enabling a rapid screening prior to their synthesis in the laboratory. On the other hand such calculations may reveal the pathways to predict the complex interplay of underlying electronic and vibrational transport phenomena. Thermoelectric solids are generally referred to have a cage like structure of "host" enclosing "guest" atoms, whereby the electronic and vibrational transport can be decoupled by means of "host" and "guest" respectively. Using the simple binary [1,2] and complex ternary clathrates [3] as examples, we unravel the role of rattling of guest, mutual coupling of guest and host, and implications of defects on the charge and heat transport phenomena of this material class. Our study reveals the interplay of materials phenomena that goes beyond the usual concepts in this field. The vibrational transport phenomena is analyzed using indigenously developed python program package, which has been successfully employed to calculate the effect of doping on the thermal conductivity of the Heusler material class [4].  

References:

[1] Amrita Bhattacharya*, Christian Carbogno, Bodo Bohme, Michael Baitinger, Yuri Grin, and Matthias Scheffler. 'Formation of vacancies in Si/Ge Clathrates: The importance of broken symmetries', Phys. Rev. Lett. 118, 236401 (2017).

[2] Amrita Bhattacharya*, Christian Carbogno, Yuri Grin, and Matthias Scheffler, 'Unravelling the role of guests and host lattice changes on the lattice dynamics of K/Ba filled type-I Si and Ge clathrates'. (Under review)

[3] Amrita Bhattacharya* and Saswata Bhattacharya. Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba8ZnxGe46-x-y□y  clathrates. Phys. Rev. B, 94, 094305 (2016).

[4] Nagendra S. Chauhan, Bhasker Gahtori, Bathula Sivaiah, Subhendra D. Mahanti, Ajay Dhar, and Amrita Bhattacharya*, "Modulating the lattice dynamics of n-type Heusler compounds via tuning Ni concentration" Appl. Phys. Lett., 113, 013902 (2018).