First-principles calculation of intrinsic defect formation volumes in silicon

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 each charge state from -2 through +2. The neutral vacancy is found to have a formation volume that varies markedly with pressure, leading to a remarkably large negative value (-0.68 atomic volumes) for the zero-pressure formation volume of a Frenkel pair (V + I). The interaction of volume and charge was examined, leading to pressure--Fermi level stability diagrams of the defects. Finally, we quantify the anisotropic nature of the lattice relaxation around the neutral defects.Comment: 9 pages, 9 figure

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Tomás Díaz de la Rubia is Purdue University’s Vice President for Discovery Park. In this position, his responsibilities include building upon Discovery Park’s foundation of excellence which has enabled high-impact research that crosses traditional academic boundaries. He works closely with faculty and deans to help catalyze Purdue’s many strengths and build on it legacy of interdisciplinary research with global impact. He is also a professor of Materials Science, and of Strategic Management (by Courtesy) in the Krannert School of Management. Before coming to Purdue, Díaz de la Rubia served as innovation leader and a director in Deloitte’s energy and resources industry practice in Washington, D.C., working with Fortune 500 energy and manufacturing companies to identify land capitalize on business opportunities arising from potentially disruptive, innovative new technologies. Prior to joining Deloitte, Tomás was the chief research officer and deputy laboratory director for science and technology at the Lawrence Livermore National Laboratory (LLNL) in California, where he was responsible for the long-term health of the science and technology foundations of the laboratory’s $1.6 billion research program