Effect of spin polarization for hydrogen adsorbed on Si(111)(1×1) surface: First‐principles calculations

Stability, local structure and electronic properties of borane radicals on the Si(1 0 0) 2 × 1:H surface: A first-principles study

“…Density functional theory (DFT) within the Projector AugmentedWave (PAW) method and the Generalized Gradient Approximation (GGA) [36,37] as formulated by Perdew, Burke and Ernzerhof (PBE) [38] was used. Spin-polarization was included for systems containing unpaired electrons as it was shown to be important earlier [39]. …”