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cond-mat.mtrl-sci2025
Elastic and Strain--Tunable Electronic and Optical Properties of La2AlGaO6 Hybrid Perovskite: A First-Principles Study
Chaithanya Purushottam Bhat, Jyoti Dagar, Ashwin K. Godbole +1
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In t…
cond-mat.mtrl-sci2025
First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling
Ravi Trivedi, Chaithanya Purushottam Bhat, Shakti S. Ray +1
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore…