Enhanced Born charges in III-VII, IV-VII_2, and V-VII_3 compounds

Mao-Hua Du; David J. Singh

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Enhanced Born charges in III-VII, IV-VII_2, and V-VII_3 compounds

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We report electronic-structure and lattice dynamics calculations on selected III-VII, IV-VII_2, and V-VII_3 compounds. The common characteristic of these largely ionic compounds is that their outmost cation-s states are fully occupied and thus the conduction-band states are derived from the more spatially extended cation-p states, resulting in significant cross-band-gap hybridization, which enhances Born effective charges substantially. The large Born charges cause large splitting between longitudinal and transverse optic phonon modes and large static dielectric constants resulting mostly from the lattice contribution. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and recombination centers and may therefore have positive effects on the carrier transport properties in radiation detectors based on these softlattice halides.

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《Physical review, B. Condensed matter and materials physics》 |2010年第4期|045203:1-045203:5|共5页
作者
Mao-Hua Du; David J. Singh;
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作者单位

Materials Science and Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

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原文格式 PDF
正文语种英语
中图分类物理学;
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compounds; electronic-structure; lattice dynamics;

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Enhanced Born charges in III-VII, IV-VII_2, and V-VII_3 compounds

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