Rights statement: © 2002 The American Physical Society
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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials
AU - Drummond, Neil
AU - Ackland, G. J.
N1 - © 2002 The American Physical Society
PY - 2002/4/25
Y1 - 2002/4/25
N2 - We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.
AB - We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.
U2 - 10.1103/PhysRevB.65.184104
DO - 10.1103/PhysRevB.65.184104
M3 - Journal article
VL - 65
JO - Physical review B
JF - Physical review B
SN - 1550-235X
IS - 18
M1 - 184104
ER -