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APS » Journals » Phys. Rev. Lett. » Volume 98 » Issue 2
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Phys. Rev. Lett. 98, 025701 (2007) [4 pages]

Equation of State and Raman Frequency of Diamond from Quantum Monte Carlo Simulations

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Ryo Maezono
PRESTO, Japan Science and Technology Agency, 4-1-8 Honcho Kawaguchi, Saitama, Japan and National Institute for Materials Science, Computational Materials Science Center, Sengen 1-2-1, Tsukuba, Ibaraki, 305-0047, Japan

A. Ma, M. D. Towler, and R. J. Needs
Theory of Condensed Matter Group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

Received 2 October 2006; published 8 January 2007

We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the equation of state and Raman frequency of diamond. The pressure derivative of the bulk modulus, which has not been accurately determined experimentally, is calculated to be 3.8 (VMC) and 3.7 (DMC). The values of the Raman frequency calculated at the experimental volume are 1373  cm-1 (VMC) and 1359  cm-1 (DMC), in good agreement with the experimental value of 1333  cm-1.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.98.025701
DOI:
10.1103/PhysRevLett.98.025701
PACS:
64.30.+t, 02.70.Ss, 31.25.−v, 71.10.−w
 
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