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Associate Professor

Prasanna T. R. S.

Email: prasanna[at]iitb[dot]ac[dot]in

Phone: (+91) (022) 2576 7639

Education: 

  • PhD ­ Materials Science, MIT, 1991 
  • B.Tech ­ Metallurgical Engineering, IIT Madras, 1985
Teaching

Some of the courses taught are: Undergraduate courses ­ Experimental techniques in Materials Science, Structure of Materials, Electronic properties of Materials Postgraduate courses ­ Thermodynamics of Materials, X­ray Diffraction and Electron Microscopy

Research profile

Currently, the ab initio total energy consists of the density functional theory (DFT) total energy and additional contributions from van der Waals dispersion and zero­point vibrational energy. We have introduced a new contribution to the total energy, from electron­phonon interaction. Due to its greater sensitivity to crystal structure (than vdW and ZPVE), by including EPI, we have resolved decades­old controversies on the stable structure of important materials e.g., hexagonal silicon carbide, SiC­4H, (not cubic SiC­3C) and cubic boron nitride, cBN, (not hexagonal hBN) are stable. We have derived the EPI contributions to the electronic and phonon free energies, relying on P.B. Allen’s general formalism for interacting quasiparticles, to go beyond the standard Quasi­Harmonic Approximation, which is valid only for non­interacting quasiparticles. Our and Allen’s contributions, taken together, lay the foundation to go beyond QHA and include EPI contributions on all thermodynamic properties e.g., structural properties, and to determine, more accurately, the phase transition temperatures, pressures and phase boundaries, for all materials. We have proposed the equilibrium combination of doped Lanthanum gallate electrolyte and lanthanum­doped Ceria buffer layer for intermediate temperature solid oxide fuel cells so that, with time, additional phases that can reduce the fuel cell efficiency are not formed.

Research interest
  • Computational Materials Science 
  • Ab Initio total energy studies 
  • Electron­phonon interactions 
  • Solid Oxide Fuel Cells

EPI contribution to the total energy vs phonon grid density for carbon and silicon polytypes

EPI contribution to the total energy vs phonon grid density for silicon carbide polytypes

EPI contribution to the total energy vs phonon grid density for boron nitride polytypes

References
  1. A.V.R. Varma, S. Paul, A. Itale, P. Pable, R. Tibrewala, S. Dodal, H. Yerunkar, S. Bhaumik, V. Shah, M.P. Gururajan, and T.R.S. Prasanna. Electron−Phonon Interaction contribution to the total energy of Group IV semiconductor polymorphs. ACS Omega 8, 11251 (2023). 
  2. S. Paul, M.P. Gururajan, A. Bhattacharya, and T.R.S. Prasanna. Critical role of electron­phonon interactions in determining the relative stability of Boron Nitride polymorphs. (under review) https://arxiv.org/abs/2212.13877 (2022). 
  3. S. Kumar, A. Chakraborty, S. Kobi, P. Gopalan and T.R.S. Prasanna. Phase formation between La(Sr)Ga(Mg)O3 and Ce(La)O2 for solid oxide fuel cell applications. J Am Ceram Soc., 105:3625–3635 (2022)