Bonding and classification of nanolayered ternaray carbides

  title={Bonding and classification of nanolayered ternaray carbides},
  author={Zhimei Sun and Denis Music and Rajeev Ahuja and Saying Li and Jochen M. Schneider},
  journal={Physical Review},
This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. Different approaches such as static total energy calculations, elastic stability and dynamical stability (phonon calculations) criteria have been used to determine the phase stability. As a special case, the lattice… 

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