Automated coordination corrected enthalpies with AFLOW-CCE

Friedrich, R; Esters, M; Oses, C; Ki, S; Brenner, MJ; Hicks, D; Mehl, MJ; Toher, C; Curtarolo, S

Curtarolo, S (corresponding author), Duke Univ, Ctr Autonomous Mat Design, Durham, NC 27708 USA.; Curtarolo, S (corresponding author), Duke Univ, Mat Sci Elect Engn Phys & Chem, Durham, NC 27708 USA.

PHYSICAL REVIEW MATERIALS, 2021; 5 (4):

Abstract

The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields ina......

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