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A systematic density functional theory (DFT)+U study is conducted toinvestigate the electron correlation and spin-orbit coupling (SOC) effects inUS3 and USe3. Our calculations reveal that inclusion of the U term is essentialto get energy band gaps for them, indicating the strong correlation effects foruranium 5f electrons. Taking consideration of the SOC effect results in smallreduction on the electronic band gaps of US3 and USe3, but largely changes theenergy band shapes around the Fermi energy. As a result, US3 has a direct bandgap while USe3 has an indirect one. Our calculations predict that both US3 andUSe3 are antiferromagnetic insulators, in agreement with correspondingexperimental results. Based on our DFT+U calculations, we systematicallypresent the ground-state electronic, mechanical, and Raman properties for US3and USe3.

Electron correlation and spin-orbit coupling effects in US3 and USe3