A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps

作     者：JIE JianShu WENG MouYi LI ShunNing CHEN Dong LI ShuCheng XIAO WeiJi ZHENG JiaXin PAN Feng Wang LinWang 

作者机构：School of Advanced Materials Peking University Shenzhen Graduate School Shenzhen 518055 China Materials Science Division Lawrence Berkeley National Laboratory Berkeley 94720 USA 

出 版 物：《Science China(Technological Sciences)》 (中国科学（技术科学英文版）)

年 卷 期：2019年第62卷第8期

页      面：1423-1430页

核心收录：

学科分类：0810[工学-信息与通信工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：supported by the National Key R&D Program of China(Grant No.2016YFB0700600) the Shenzhen Science and Technology Research Grant(Grant No.ZDSYS201707281026184) the Guangdong Key-lab Project(Grant No.2017B0303010130) Wang is supported by the Director Office of Science(SC)、Basic Energy Science(BES)、Materials Science and Engineering Division (MSED) of the US Department of Energy(DOE)under Contract No.DE-AC02-05CH11231 through the Materials Theory program(KC2301) 

主　　题：high-throughput hybrid functional calculation database 

摘      要：Recently, many high-throughput calculation materials databases have been constructed and found wide applications. However, a database is only useful if its content is reliable and sufficiently accurate. It is thus of paramount importance to gauge the reliabilities and accuracies of these databases. Although many properties have been predicted accurately in these databases,electronic band gap is well known to be underestimated by traditional density functional theory(DFT) calculations under local density approximation(LDA), which becomes a challenging problem for materials database building. Here, we introduce MaterialGo(http://***/***), a new database calculating the band structures of crystals using both Perdew-Burke-Ernzerhof(PBE) exchange-correlation functional and Heyd-Scuseria-Ernzerhof(HSE) hybrid *** different PBE databases, it is found that their band gaps are consistent when no U parameter is used for transition metal d-state or heavy element f-state to correct their self-interaction error, but rather different when PBE+U are used, mostly because of the different values of U used in different database. HSE calculations under standard parameters will give larger band gaps that are closer to experiment. Based on the high-throughput HSE calculations over 10000 crystal structures, we might have a better understanding of the relationship between crystal structures and electronic structures, which will help us to further explore material genome science and engineering.