科研之友
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摘要
The Phase transition and elastic properties of La-monochalcogenides have been investigated under pressure by means of a modified charge-transfer potential model which incorporates the Coulomb interaction modified by Coulomb screening due to the delocalization of electron of rare-earth atom leading to many-body interactions, covalency effect and overlap repulsion extended up to second-nearest neighbours. Under high pressure the coordination increases and they transform from rock-salt to CsCl structure. The calculated values of cohesive energy, lattice constant, phase transition pressure, relative volume collapse, harmonic and anharmonic elastic moduli and their first- and second-order pressure derivatives agree well with the available measured data and better than those computed by earlier workers. Present model is capable of explaining the Cauchy's discrepancy correctly.
- 出版日期2011-11
