Atomic and Electronic Structure of Solids: Elements of thermodynamics

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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections. (2010, neutral): “[3] Kaxiras, E.”
Band structure calculations of Si–Ge–Sn alloys: achieving direct band gap materials (2007, methodology): “which is done using the self-consistent pseudopotential plane waves method [22], with a kinetic energy cutoff of 24 Ry, the value which gives good convergence of the calculation.”
Unified nano-mechanics based probabilistic theory of quasibrittle and brittle structures: I. Strength, static crack growth, lifetime and scaling (2011, methodology): “According to the transition rate theory (Kaxiras, 2003; Philips, 2001), the first-passage time for each state transition (for the limited case of a large free-energy barrier, Q0bkTbDQ), which gives the net frequency of the forward crack front jumps, is given by Kramer’s formula (Risken, 1989): f1 ¼…”