All-electron and pseudopotential study of MgO : Equation of state , anharmonicity , and stability

@inproceedings{Oganov2003AllelectronAP,
  title={All-electron and pseudopotential study of MgO : Equation of state , anharmonicity , and stability},
  author={Artem R. Oganov and Peter I. Dorogokupets},
  year={2003}
}
We have studied the high-pressure behavior of periclase ~MgO! using density functional simulations within the generalized gradient approximation. The static and thermal ( P-V-T) equation of state, B1-B2 transition pressure, elastic constants, Gru ̈neisen parameter, and the intrinsic anharmonic parameters were calculated from static andab initio molecular dynamics simulations. The simulations were performed using the projector augmented-wave and pseudopotential methods with different… CONTINUE READING
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Furthmu ̈ ller

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  • Comput . Mater . Sci .
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