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

Ryo Maezono, A. Ma, M. D. Towler, and R. J. Needs
Phys. Rev. Lett. 98, 025701 – Published 8 January 2007

Abstract

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 1373cm1 (VMC) and 1359cm1 (DMC), in good agreement with the experimental value of 1333cm1.

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  • Received 2 October 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.025701

©2007 American Physical Society

Authors & Affiliations

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

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Issue

Vol. 98, Iss. 2 — 12 January 2007

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