Computational Materials Theory:
From Electronic Motion to Macroscopic Properties of Materials
The central theme of research in my group is to determine properties of materials on the macroscopic and intermediate length and time scales through a non-empirical description of their chemistry and microscopic structure. It usually starts with computational solution of electronic motion treated within a quantum mechanical density functional theory and identifies the lowest energy degrees of freedom and their interactions. An effective (model) Hamiltonian is then derived by integrating out the rest of the degrees of freedom. This first-principles Hamiltonian is then used in large-scale simulations that yield properties of materials at different scales. Owing to continuing advances in computers and algorithms, it is now possible to characterize and design new materials, particularly at the nano-scale, based mostly on such simulations.
We use first-principles physical theories effectively in obtaining fundamental insights into microscopic mechanisms that govern macroscopic behavior of a wide range of materials and their technologically important properties. With a combination of symmetry principles and reasonably accurate quantum description of motion of electrons in a material, we identify the relevant microscopic degrees of freedom and develops a model to capture their interactions. Through computer simulation of such a model, we predict material-specific behavior that results from the multi-scale structure and associated processes in a material, be it a sensitive phenomenon like ferroelectricity or mechanical failure of super-alloys used in blades of a jet engine. Taking into account most realistic aspects of a material like its coupling with surroundings, defects and disorder, our theoretical research has involved strong scientific interactions and collaborations with experimental researchers in basic sciences, engineering and industries across the world, and particularly in India. It has resulted in understanding and interpretation of new observations in experiments and prediction of novel materials.
Areas of research
- Electronic Topological Transition
- Nano-scale Materials
- Mechanical Deformation of Materials
- Multiferroics and Dilute Magnetic Semiconductors
- Materials for Energy and Environment
- Development of Formalism and Methods
- Pnictide Superconductors
Select Recent Papers
Shashwat Anand, Krishnamohan Thekkepat, Umesh V Waghmare, Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale, Nano Letters 16, 126 (2016).
K Pal, S Anand, UV Waghmare, Thermoelectric properties of materials with nontrivial electronic topology, Journal of Materials Chemistry C 3 (46), 12130-12139 (2015).
Anjali Singh, Sharmila N Shirodkar, Umesh V Waghmare, 1H and 1T polymorphs, structural transitions and anomalous properties of (Mo, W)(S, Se) 2 monolayers: first-principles analysis, 2D Materials 2, 035013 (2015).
Bhogra Meha, Ramamurty U, Waghmare UV, “Smaller is Plastic: Polymorphic Structures and Mechanism of Deformation in Nanoscale hcp Metals”, Nano Letters, 15 , 6, 3697-3702, 2015.
Kandagal VS, Mridula Dixit B, Waghmare, UV, “Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12”, Journal Of Materials Chemistry A, 3, 24, 12992-12999, 2015.
UV Waghmare, “First-Principles Theory, Coarse-Grained Models, and Simulations of Ferroelectrics”, Accounts of chemical research 47, 11, 3242–3249 (2014).
S N Shirodkar and U V Waghmare, “Emergence of ferroelectricity at a metal-semiconductor transition in 1T monolayer of MoS2”, Phys Rev. Lett. 112,15, 157601 (2014).
Koushik Pal, Umesh V Waghmare, “Strain induced Z2 topological insulating state of β-As2Te3”, Applied Physics Letters 105, 062105 (2014).