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Communication: Designed diamond ground state via optimized isotropic monotonic pair potentials
2. D. J. Kraft, R. Ni, F. Smallenburg, M. Hermes, K. Yoon, D. A. Weitz, A. van Blaaderen, J. Groenewold, M. Dijkstra, and W. K. Kegel, Proc. Natl. Acad. Sci. U.S.A. 109, 10787 (2012).
10.The forward approach specifies interparticle interactions for a many-particle system and then studies structural, thermodynamic, and kinetic features of the system.
12. C. N. Likos, private communication (2006). Phonon spectra were not provided in Ref. 11.
14.Since the nonconvexity of the potential is restricted to very small distances, one can add a short-range hard-core repulsion to Eq. (1) to obtain a convex potential, which will behave exactly like the original potential, provided that the pressure or temperature is not extremely large.
15.The diamond potential function is robust in that its parameters can be perturbed and still produce the diamond crystal as a ground state.
16.For example, we denote by D2 the potential that has the largest ratio of maximum to minimum stable pressures for the diamond ground state. Its parameters are a1 = −1.21189, and a2 = 0.788955. This potential possesses softer transverse phonon modes compared to the D1 potential.
17. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, New York, 1976).
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We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials (that may be experimentally realizable) whose classical ground state is the diamond crystal for the widest possible pressure range, subject to certain constraints (e.g., desirable phonon spectra). We also ascertain the ground-state phase diagram for a specific optimized potential to show that other crystal structures arise for pressures outside the diamond stability range. Cooling disordered configurations interacting with our optimized potential to absolute zero frequently leads to the desired diamond crystal ground state, revealing that the capture basin for the global energy minimum is large and broad relative to the local energy minima basins.
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