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Band-overlap metallization of BaS, BaSe and BaTe

机译:BaS,BaSe和BaTe的能带重叠金属化

摘要

The insulator-metal transition volumes for BaS, BaSe, and BaTe are calculated for the first time, using the self-consistent augmented spherical wave technique. The metallized transition volumes are smaller than those corresponding to the NaCl yields CsCl structural transitions, but, 10 to 15% larger than those obtained by the Herzfeld dielectric theory. The calculated equilibrium energy gaps in the NaCl structure underestimate the measured ones by 50 to 60%.
机译:使用自洽增强球面波技术首次计算了BaS,BaSe和BaTe的绝缘体-金属过渡体积。金属化的过渡体积要比对应于NaCl的过渡体积小,但会产生CsCl结构过渡,但比通过Herzfeld介电理论获得的过渡体积大10%至15%。在NaCl结构中计算出的平衡能隙将测得的能隙低50%至60%。

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