Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

摘要: Chalcogenide crystals are a unique class of materials very different from semiconductors or metallic alloys. They also have many practical applications, especially in relation to their optical properties. However, the fundamental understanding electronic structure and physical properties is rather scattered incomplete. We present detailed study using first-principles calculations on structure, interatomic bonding, mechanical for 32 chalcogenide crystals. consist 22 binary (AnBm) 10 ternary (AnA′Bm) with A = Ag, As, Cu, Ge, Sb, Sn, Cd, Zn; A′ In, Sn; B S, Se, Te n 1, 2, 4 m 3, 4, 9. use novel concept total bond order density as single quantum metric characterize internal cohesion these correlate them calculated properties, Based this large database, we able identify some new conspicuous observations reach useful conclusions related chemical composition compounds complex interactions. Specific examples elements element (S, Te) discussed highlighted. Finally, generalization observed trends empirical rules can be extended much larger classes quaternary glasses so far unexplored.