217 citations · 221 across the 3 of their papers we have counts for
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First-principles calculation of intrinsic defect formation volumes in silicon
Scott A. Centoni, Babak Sadigh, George H. Gilmer +3
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in ea…
Global minimum determination of the Born-Oppenheimer surface within density functional theory
Stefan Goedecker, Waldemar Hellmann, Thomas Lenosky
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functiona…
Fast Diffusion Mechanism of Silicon Tri-interstitial Defects
Yaojun A. Du, Stephen A. Barr, Kaden R. A. Hazzard +3
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the…