Non-nominal value of the dynamical effective charge in alkaline-earth oxides
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چکیده
منابع مشابه
Non – Nominal Value of the Dynamical Effective Charge in Alkaline – Earth Oxides
We calculate ab–initio the electronic states and the Born dynamical charge Z of the alkaline–earth oxides in the local–density approximation. We investigate the trend of increasing Z values through the series, using band–by–band decompositions and computational experiments performed on fake materials with artificially–modified covalence. The deviations of Z from the nominal value 2 are due to t...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1997
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.55.r15983