Comparative Ab Initio study of electronic and ionic properties of lithium nitride (Li3N), lithium phosphide (Li3P), and lithium arsenide (Li3As)
作者： Max Seel , Ravindra Pandey
关键词: Chemistry 、 Ab initio 、 Lithium 、 Lithium nitride 、 Arsenide 、 Lattice constant 、 Phosphide 、 Mulliken population analysis 、 Molecular physics 、 Inorganic chemistry 、 Electronic band structure
摘要: … one calculated for Li3N. … difference in conductivity between the phosphide and the arsenide. A Mulliken population analysis gives charge distributions close to the ideal ionic structure (Lif…
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