Marie-Curie COFUND postdoctoral fellow

Contact Data

Phone: + 34 935 801 853
Ext: 288
Fax: + 34 935 805 729
E-mail: [javascript protected email address]
Dep: Materials Simulation and Theory


Madhura Marathe received her masters degree in physics from the University of Pune (India) in 2006 and Ph.D. from J. N. Centre for Advanced Scientific Research, Bangalore (India) in 2013 under the supervision of Prof. Shobhana Narasimhan. For her doctoral thesis, she studied the structural and magnetic properties of metal surfaces and surface alloys using the density functional theory. She did her first post-doctoral research in the group of Prof. Nicola Spaldin with Prof. Claude Ederer (Materials Theory, ETH-Zürich). During this period, she studied finite temperature properties of ferroelectric materials using molecular dynamics simulations of the effective Hamiltonian. The main focus of this work was to understand the electrocaloric effect which has potential for solid-state cooling devices and was undertaken as a part of DFG priority program called "Ferroic Cooling".

She is currently working as a Marie Sklodowska-Curie (COFUND P-SPHERE) post-doctoral fellow at ICMAB-CSIC, Barcelona with Prof. Massimiliano Stengel.

Research interest

  • Application of Density Functional Theory to study structural, magnetic and electronic properties of metallic surface alloys and interfaces as well as properties of ferroelectric materials.
  • Use of Molecular Dynamics simulations for a coarse-grain Effective Hamiltonian to calculate finite temperature properties,  e.g., calculation of temperature-strain phase diagram for epitaxially strained BaTiO3.
  • Study of the electrocaloric effect focusing on the comparison between the direct and indirect methods, and understanding the anisotropy of the effect as well as tuning the temperature change by applying strain.
  • Application of cluster expansion technique and Frenkel-Kontorova model to study large systems inaccessible within DFT such as alloys with a small concentration of substitutional atoms and surface reconstructions.


University Degrees

2004-2006: Master of Science (M.Sc. in Physics), Department of Physics, University of Pune, Pune, India.

2001-2004: Bachelor of Science (B.Sc. in Physics), Fergusson college, University of Pune, Pune, India.

Doctorate, University and Year:

Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India.
Thesis title: "Structural, magnetic and electronic properties of surface alloys and interfaces: A first-principles study''
Supervisor: Prof. Shobhana Narasimhan.

Most significative academic merits

2013-2017: Post-doctoral Fellow, Materials Theory, ETH Zürich.
Mentors: Prof. Nicola Spaldin and Prof. Claude Ederer.

Scientific Highlights

  • "Electrocaloric effect in BaTiO3 at all three ferroelectric transitions: Anisotropy and inverse caloric effects", MM, et al., Phys. Rev. B 96, 014102 (2017).
  • "First-principles-based calculation of the electrocaloric effect in BaTiO3: A comparison of direct and indirect methods", MM, A. Grünebohm, T. Nishimatsu, P. Entel and C. Ederer, Phys. Rev. B 93, 054110 (2016).
  • "Electrocaloric effect in BaTiO3: A first-principles-based study on the effect of misfit strain", MM and C. Ederer, Appl. Phys. Lett. 104, 212902 (2014).
  • "Ordered Surface Alloy of bulk-immiscible components stabilized by magnetism", S. Mehendale, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset, MM and S. Narasimhan, Phys. Rev. Lett. 105, 056101 (2010) (Selected as Editor's Suggestion).
  • "Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001)", MM, M. Imam and S. Narasimhan, Phys. Rev. B 79, 085413 (2009).


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