Dr. Rajiv K. Chouhan

CNR-NANO Istituto Nanoscienze, Centro S3
email: email: rajiv.chouhan[at] nano.cnr.it
phone: +39 059 20555629 | fax: +39 059 367488
url : amuse.nano.cnr.it


Present Position
- Since July 2019 – Postdoctoral Fellow, CNR-NANO Istituto Nanoscienze

Research Interests
My research is focused on the theoretical investigation of materials properties within the framework of density functional theory (DFT). Development of theoretical modeling to study electronic and phonon properties of disordered alloys. Material designing aspects such as structural analysis, interfaces, nanostructure analysis of layered and two dimensional compounds, surface effects, magneto-crystalline anisotropy analysis for the energy storage applications, lithium and sodium batteries, permanent magnets, nanomaterial designing, and structural stability.

At present, my activity deals with the ab inbitio simulation of devective and sub-stoichiometric phase change materials, within the activity of EU INTERSECT project.


  1. Rajiv K Chouhan, Arjun K Pathak, D Paudyal, VK Pecharsky, High performance magnetic material with Ce and La; an alternative to Nd-Fe-B, arXiv:1806.01990 (2018).
  2. A Landa, P Söderlind, D Parker, D Åberg, V Lordi, A Perron, PEA Turchi, R K Chouhan, D Paudyal, TA Lograsso, Thermodynamics of the SmCo5 compound doped with Fe and Ni: an ab initio study, Journal of Alloys and Compounds, 765, 659-663 (2018).
  3. Jiban Kangsabanik, Rajiv K. Chouhan, D. D. Johnson, and Aftab Alam, Exotic random correlations of force constants on the lattice dynamics of disordered Au-Fe alloys, Phys. Rev. B (rapid communication) 96, 100201 (2017).
  4. Rajiv K. Chouhan and Durga Paudyal, Cu substituted CeCo5: A new optimal permanent magnet with reduced criticality, Journal of Alloys and Compounds, 723, 208-212 (2017).
  5. Yongseong Choi, Rajiv K. Chouhan, D. Paudyal, Daniel Haskelet.al., Element- resolved magnetism across the temperature- and pressure-induced spin reorientation in MnBi, Phys. Rev. B 94, 184433 (2016).
  6. Rajiv K. Chouhan and Pushpa Raghani, Enhanced Li capacity in functionalized graphene: A first principle study with van der Waals correction, Journal of Applied Physics 118 (12), 125101 (2015).
  7. Rajiv K. Chouhan, Kanchan Ulman, and Shobhana Narasimhan, Graphene Oxide as a Candidate Material for Methane Storage: An Ab-initio Density Functional Theory Study, J. Chem. Phys. 143, 044704 (2015).
  8. Rajiv K. Chouhan, Aftab Alam, Subhradip Ghosh and Abhijit Mookerjee, Interplay of force constants in the lattice dynamics of disordered alloys: An ab-initio study, Phys. Rev. B (Rapid Communication) 89, (6) 060201 (2014).
  9. Rajiv Kumar Chouhan, Aftab Alam, Subhradip Ghosh and Abhijit Mookerjee, Ab-initio study of the phonon spectrum, entropy and lattice heat capacity of disordered Re-W alloys, J. Phys. Condensed Matter 24, 375401 (2012).
  10. Aftab Alam, Rajiv K. Chouhan and Abhijit Mookerjee, Thermal conductivity and diffusion-mediated localization in Fe1-xCrx Alloys, Phys. Rev. B 84, 224309 (2011).
  11. Aftab Alam, Rajiv Kumar Chouhan, and Abhijit Mookerjee, Phonon modes and vibrational entropy of disordered alloys with short-range order: A first principles calculation, Phys. Rev. B 83, 054201 (2011).
  12. Rajiv Kumar Chouhan and Abhijit Mookerjee, Magnetic phase stability of CuMn, Journal of Magnetism and Magnetic Materials, 323, 868-873 (2011).