Madhura Marathe

Post doctoral at Department of Physics and Astronomy; Materials Theory

Visiting address:
Ångströmlaboratoriet, Lägerhyddsvägen 1
Postal address:
Box 516
751 20 UPPSALA

Short presentation

In my work, I use a combination of first-principles methods and coarse-grain models to study different materials' classes. My work includes applications of computational methods to calculate properties of existing materials and analyze underlying principles, and to design novel materials. My current focus is on Heusler alloys as potential permanent magnets.


  • computational materials science
  • density functional theory
  • electrocaloric effect
  • magnetic heusler alloys


List of Selected Publications:

  1. “The electrocaloric effect in BaTiO3 at all three ferroelectric transitions: anisotropy and inverse caloric effects”, M. Marathe, et al., Phys. Rev. B 96, 014102 (2017).
  2. “First-principles-based calculation of the electrocaloric effect in BaTiO3: A comparison of direct and indirect methods”, M. Marathe, et al., Phys. Rev. B 93, 054110 (2016).
  3. “Electrocaloric effect in BaTiO3: A first-principles-based study on the effect of misfit strain”, M. Marathe and C. Ederer, Appl. Phys. Lett. 104, 212902 (2014).
  4. “Ordered Surface Alloy of Bulk-immiscible Components Stabilized by Magnetism”, S. Mehendale, et al., Phys. Rev. Lett. 105, 056101 (2010). (Selected as Editor’s Suggestion)
  5. “Elastic and Chemical Contributions to the Stability of Magnetic Surface alloys on Ru(0001)”, M. Marathe, M. Imam and S. Narasimhan, Phys. Rev. B 79, 085413 (2009).

For full list see my: Google Scholar or Web of Science


  • Application of density functional theory to study structural, magnetic and electronic properties of metallic surface alloys and interfaces, magnetic properties of Heusler alloys, as well as properties of ferroelectric materials.
  • Monte Carlo simulations of Heisenberg model to study magnetic transitions.
  • 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 oxide and impact of domain walls on transitions.
  • 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.


Recent publications

All publications


Madhura Marathe