Calculation of Energy Gap on Alkaline Earth Mixed Halides and Correction of the Chemical Bond Ionicity
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摘要: 從Lorents固態電子理論出發,導出一能隙的近似計算公式,表明固體的電子態和晶體結構決定了固體的能隙。對堿土金屬復鹵化物的能隙進行了計算,結果合理。同時考慮電負性差和原子間距,對傳統化學鍵離子性進行了修正。計算結果和理論分析都表明,修正后的離子性能更合理地表征化合物的化學鍵性質。Abstract: A semi-empirical formula for energy gap calculation is obtained from the Lorentz electron theory of solids. The calculated results of energy gap on alkaline earth mixed halides are reasonable. The classical bond ionicity is corrected from the consideration of both the electronegativity difference and bond distance. It is revealed that the corrected ionicity is more suitable to characterize the chenmical bonds.
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Key words:
- alkaline earth mixed halides /
- energy gap /
- bond ionicity
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