Environmental-sulfur-controlled surface properties of pyrite: a first principles PBE plus U study

Xian, HY; Wu, X; Zhu, JX; Du, RX; Wei, JM; Zhu, RL; He, HP

Zhu, RL (corresponding author), Chinese Acad Sci, Guangzhou Inst Geochem, Guangdong Prov Key Lab Mineral Phys & Mat, CAS Key Lab Mineral & Metallogeny, Guangzhou 510640, Peoples R China.; Zhu, RL (corresponding author), CAS Ctr Excellence Deep Earth Sci, Guangzhou 510640, Peoples R China.

PHYSICS AND CHEMISTRY OF MINERALS, 2021; 48 (5):

Abstract

The structure and stability of pyrite (100), (210), (110), and (111) surfaces in different sulfur conditions were studied in the framework of GGA(PBE)......

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