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Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals
To address this essential point, we systematically analyze the performance of three popular approximations of $v_{xc}$ (PBE, SCAN, and HSE06) on the structural and electronic properties of bulk Cs$_3$Sb and Cs$_2$Te, two representative materials of Cs-based semiconductors employed in photocathode applications.
Band Gap
Materials Science
