Defect levels in d-electron containing systems:Comparative study of CdTe using LDA and LDA+U  

作　　者：Yuan Yin Yu Wang Guangde Chen Yelong Wu 

机构地区：[1]College of Physics and Optoelectronic Technology,Advanced Titanium Alloys and Functional Coatings Cooperative Innovation Center,Baoji University of Arts and Sciences,Baoji 721013,China [2]Department of Applied Physics and the MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter,Xi’an Jiaotong University,Xi’an 710049,China

出　　处：《Journal of Semiconductors》2020年第10期70-74,共5页半导体学报（英文版）

基　　金：the financial support of the National Nature Science Foundation of China(No.51902005);Young Talent Fund of University Association for Science and Technology in Shaanxi Province of China(No.20180507)。

摘　　要：The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulomb interactions.However,this has been omitted in the current widely adopted standard first-principles calculations,such as LDA,leading to a large deviation of calculated results.Therefore,as a comparative case study,in this paper the defects of Cd Te are investigated by first-principles calculations including standard LDA and LDA+U,and we find that LDA+U gives more accurate formation energies of the neutral point defects than the standard LDA.The same trend can be found in transition energies of the charged state defects as well.These comparative analyses show that LDA+U gives better results for the defects of Cd Te than the standard LDA and requires less computing resource than LAPW,indicating it should have huge potential to model supercells with large number of atoms and strong electron interactions.Moreover,a new anion interstitial defect structure is found to be more stable than the well-known tetrahedron central anion interstitial defect structure Te_i^a.

关 键 词：DEFECTS LDA LDA+U formation energy transition energy FIRST-PRINCIPLES 

分 类 号：TN304[电子电信—物理电子学]