187 citations · 201 across the 8 of their papers we have counts for
8 papers
Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides
Shoaib Khalid, Anderson Janotti, Bharat Medasani
Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identify…
Large Rashba splittings in bulk and monolayer of BiAs
Muhammad Zubair, Igor Evangelista, Shoaib Khalid +2
Two-dimensional materials with Rashba split bands near the Fermi level are key to developing upcoming next-generation spintronics. They enable generating, detecting, and manipulati…
The deep-acceptor nature of the chalcogen vacancies in 2D transition-metal dichalcogenides
Shoaib Khalid, Bharat Medasani, John L. Lyons +2
Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both uninte…
Stellarator optimization for good magnetic surfaces at the same time as quasisymmetry
Matt Landreman, Bharat Medasani, Caoxiang Zhu
A method is demonstrated to optimize a stellarator's geometry to eliminate magnetic islands and achieve other desired physics properties at the same time. For many physics quantiti…
Predicting band gaps and band-edge positions of oxide perovskites using DFT and machine learning
Wei Li, Zigeng Wang, Xia Xiao +4
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast a…
Temperature Dependence of Self-diffusion in Cr2O3 from First Principles
Bharat Medasani, Maria L. Sushko, Kevin M. Rosso +2
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite si…
A First Principles Investigation of Native Interstitial Diffusion in Cr2O3
Bharat Medasani, Maria L. Sushko, Kevin M. Rosso +2
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in α-Cr2O3 reveals that interstitials are more m…
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg, Bharat Medasani, Nils Zimmermann +4
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion an…