The elements in the periodic table and their combinations provide us with an incredible variety of materials and related physical phenomena. Our research is aimed towards unravelling the complex relationships between composition, structure and physical properties, using atomistic first-principles (ab initio) quantum-mechanical calculations. Recent material systems of interest include: two-dimensional layered materials, and transition-metal oxides and sulphides. We broadly focussed on predicting the structural, electronic and optical properties of materials and understanding the role of defects and dopants.
Ab initio calculations use the underlying laws of quantum-mechanics to explain material properties requiring only the atomic numbers and positions of atoms as input. The methods we use are based on density functional theory (DFT) and many-body perturbation theory (MBPT). These first-principles methods have, in the past, resulted in excellent quantitative agreement with experiment and have predicted material properties with good accuracy. Addressing the more complex materials science problems necessitates development of newer methodologies which can answer those questions. To this effect, we are also interested in developing new methods.
[5] Phonons in twisted transition-metal dichalcogenide bilayers: Ultrasoft phasons and a transition from a superlubric to a pinned phase, Indrajit Maity, Mit H. Naik, Prabal K. Maiti, H. R. Krishnamurthy, Manish Jain, Physical Review Research 2, 013335 (2020).
[4] Electronic structure and optical properties of F-centers in α-alumina, Tathagata Biswas and Manish Jain, Physical Review B 99, 144102 (2019).
[3] Ultraflatbands and Shear Solitons in Moiré Patterns of Twisted Bilayer Transition Metal Dichalcogenides, Mit H. Naik and Manish Jain, Physical Review Letters 121, 266401 (2018).
[2] Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2, Mit H. Naik and Manish Jain, Physical Review Materials 2, 084002 (2018).
[1] Density functional theory of the fractional quantum Hall effect, Jianyun Zhao, Manisha Thakurathi, Manish Jain, Diptiman Sen, JK Jain, Physical Review Letters 118, 196802 (2017).