Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals

Sushree Jagriti Sahoo, Xin Jing, Phanish Suryanarayana +1

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties…