氧化钽及其缺陷态能带结构的第一性原理计算
First-principle Calculation of the Band Gap Structures of Ta2O5 with and without Defects
a2O5是一种在薄膜材料中具有重要用途的晶体材料。本文采用第一性原理平面波赝势法，分别计算了本征态Ta2O5晶体以及存在O空位（Vo）、Ta空位（VTa）、O反替位Ta（Ota）和O间隙（Oi）本征缺陷时Ta2O5晶体的态密度和能带结构，得到了不同的带隙值并对计算结果进行了分析，该结果表明O反替位Ta（OTa）缺陷存在时对Ta2O5晶体能带结构的带隙值影响最大，其次是O空位（Vo）。
a2O5 is a very important crystal material in thin film material . Based on the plane wave ultrasoft pseudopotential method , we calculate the density of states and the band gap structures of the original state of Ta2O5 crystals as well as the existence of O vacancies (Vo), Ta vacancy (VTa), O counter for Ta（Ota）and O clearance defects（Oi）. We got the different band gap values and analyzed the calculated results. the results showed that the O counter for Ta（Ota）defects had the greatest effect to the band structure of Ta2O5 crystal, followed by O vacancies (Vo).
马浩、许程
物理学晶体学
a2O5本征缺陷第一性原理能带结构态密度
a2O5 crystalsoriginal defectsfirst-principlesband structuredensity of states
马浩,许程.氧化钽及其缺陷态能带结构的第一性原理计算[EB/OL].(2013-07-12)[2025-08-04].http://www.paper.edu.cn/releasepaper/content/201307-179.点此复制
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