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PHYSICAL REVIEW B 76, 189901共E兲 共2007兲

Erratum: First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation [Phys. Rev. B 76, 064116 (2007)] Pierre Carrier, Renata Wentzcovitch, and Jun Tsuchiya 共Received 16 October 2007; published 5 November 2007兲 DOI: 10.1103/PhysRevB.76.189901

PACS number共s兲: 62.20.Dc, 65.40.⫺b, 91.35.⫺x, 91.60.Gf, 99.10.Cd

Equation 共6兲 had a sign mistyped. It should read

␣=

冏 冏

1 ⳵V V ⳵T

. P⬘

Equation 共9兲 is the thermodynamic functional relation for F that depends on the two independent variables: V共P⬘ , T⬘兲 and T⬘. Therefore, Eq. 共9兲 should read

再

F关V共P⬘,T⬘兲,T⬘兴 = U关V共P⬘,T⬘兲兴 + 兺

1098-0121/2007/76共18兲/189901共1兲

qj

ប␻qj关V共P⬘,T⬘兲兴 2

189901-1

冎

+ kBT⬘ 兺 ln共1 − eប␻qj关V共P⬘,T⬘兲兴/kBT⬘兲. qj

©2007 The American Physical Society