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- W2068755051 abstract "Three different pathways have been analyzed, by periodic DFT-GGA-LCAO calculations, for the rocksalt-$(B1)$ to CsCl-type $(B2)$ phase transformation of calcium oxide at the equilibrium pressure of 64.7 GPa. The monoclinic ${P2}_{1}/m$ mechanism shows a lower enthalpy barrier (0.13 eV) with respect to the other ones $(R3ifmmodebarelsetextasciimacronfi{}m$ and $Pmmn),$ and a secondary minimum in its enthalpy profile gives evidence of a metastable intermediate phase with TlI-like structure and coordination number 7 for both Ca and O. The changes of chemical bonding along the transition path are analyzed." @default.
- W2068755051 created "2016-06-24" @default.
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- W2068755051 date "2003-09-05" @default.
- W2068755051 modified "2023-09-27" @default.
- W2068755051 title "<i>Ab initio</i>predicted metastable TlI-like phase in the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>B</mml:mi><mml:mn>1</mml:mn><mml:mn /></mml:math>to<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>B</mml:mi><mml:mn>2</mml:mn><mml:mn /></mml:math>high-pressure transition of CaO" @default.
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- W2068755051 doi "https://doi.org/10.1103/physrevb.68.100101" @default.
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