摘要(Abstract)：
针对采用局域密度近似或广义梯度近似的密度泛函理论导致半导体材料的带隙计算值偏小的问题,选取砷化镓为研究对象,通过压缩晶格体积调节砷化镓的带隙,利用杂化泛函法与广义梯度近似法计算砷化镓的带隙。结果表明:利用局域密度近似或广义梯度近似法计算的带隙误差会随着砷化镓带隙的减小而减小,但当实际带隙为0时,利用局域密度近似或广义梯度近似法计算的带隙误差仍然存在;引起局域密度近似或广义梯度近似法带隙计算值偏小的主要原因是半导体材料价带的最大值和导带的最小值处波函数的不连续性。
关键词(KeyWords)： 密度泛函理论;半导体材料;带隙;局域密度近似;广义梯度近似
基金项目(Foundation): 国家自然科学基金项目(52002016)
作者(Author): 张泽群,孙庆德
DOI: 10.13349/j.cnki.jdxbn.20210924.001
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