Efficient predictions of formation energies and convex hulls from density functional tight binding calculations  

作　　者：Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong 

机构地区：[1]Materials Science&Engineering Program,University of California-Riverside,Riverside,92521,CA,USA [2]Department of Physics&Astronomy,University of California-Riverside,Riverside,92521,CA,USA [3]Materials Science&Engineering Program,Department of Chemical&Environmental Engineering,Department of Physics&Astronomy,and Department of Chemistry,University of California-Riverside,Riverside,92521,CA,USA

出　　处：《Journal of Materials Science & Technology》2023年第10期236-244,共9页材料科学技术（英文版）

基　　金：supported by the U.S.Department of Energy,Na-tional Energy Technology Laboratory(NETL),under Award No.DE-FE0030582.

摘　　要：Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional materials.However,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally prohibitive.To enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first time.Using SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex hulls.Our DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.

关 键 词：CASM DFTB DFT Formation energy CONVEX HULL 

分 类 号：TG146.11[一般工业技术—材料科学与工程]