36 citations · 69 across the 8 of their papers we have counts for
4 papers · 1 filter
Elucidating the High-Pressure Phases of MAPbBr3 Using a Machine Learning Force Field
Rashid Rafeek V Valappil, Sayan Maity, Varadharajan Srinivasan
High-pressure phases of the hybrid perovskite MAPbBr3 have been investigated in detail using a novel machine learning force field (MLFF). MLFF simulations successfully reproduce th…
Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
Pradhi Srivastava, Sayan Maity, Varadharajan Srinivasan
exhibits an interesting temperature-induced phase diagram transitioning from monoclinic (Phase-II) to orthorhombic (Phase-I) and eventually to the high-temperat…
Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
Pradhi Srivastava, Sayan Maity, Varadharajan Srinivasan
We present a detailed first-principles investigation of the structural and polar properties of 3D hybrid perovskite, methylhydrazinium lead chloride, MHyPbCl3, as it transitions fr…
Deciphering the nature of temperature-induced phases of MAPbBr3 by ab initio molecular dynamics
Sayan Maity, Suraj Verma, Lavanya M. Ramaniah +1
We present an \textit{ab initio} molecular dynamics study of the temperature-induced phases of methylammonium lead bromide (MAPbBr). We confirm that the low-temperature phase i…