基于第一原理计算AlN和Cu_(2)O表面能的精确方法  

An Accurate Method of Surface Energy for AlN and Cu_(2)O from First-Principles

作　　者：石伊健 董晓茹 黄楚云[1] 廖家俊 SHI Yijian;DONG Xiaoru;HUANG Chuyun;LIAO Jiaiun(School of Science,Hubei Univ.of Tech.,Wuhan 430068,China;School of Chip Industry,Hubei Univ.of Tech.,Wuhan 430068,China)

机构地区：[1]湖北工业大学理学院,湖北武汉430068 [2]湖北工业大学芯片产业学院,湖北武汉430068

出　　处：《湖北工业大学学报》2025年第1期100-103,共4页Journal of Hubei University of Technology

摘　　要：为克服平均表面能上、下表面的差异性问题,采用基于第一性原理的方法,研究AlN和Cu_(2)O三种不同表面的固定模式,旨在修正材料的表面能,并将其与平均表面能进行比较。两种方案结果表明,AlN、Cu_(2)O的表面能排序分别为(001)<(010)<(110)、(111)<(001)<(100),这与它们的悬空键密度不完全相同有关系。To address the issue of the difference in surface energy between the top and bottom surfaces,a first principles-based method was employed to investigate the fixed modes of three different surfaces of AlN and Cu_(2)O.The purpose is to correct the material's surface energy and compare it with the average surface energy.The results of the two schemes show that the surface energy rankings of AlN and Cu_(2)O are(001)<(010)<(110)and(111)<(001)<(100),respectively.It is related to their incomplete differences in dangling bond densities.

关 键 词：表面能 第一性原理 ALN Cu_(2)O 

分 类 号：TN248.4[电子电信—物理电子学]