Atomic pseudopotentials for orthorhombic IV–VI compounds

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Abstract

The atomic pseudopotentials of Ge, Sn, S and Se are investigated over the range of wavevectors that are sampled in band structure calculations of large unit cell crystals, such as the orthorhombic chalcogenides. The pseudopotentials are assessed by fitting the electronic structure of GeS and SnSe to the optical and photoelectric measurements. Results show that the essential features of band structure, such as band width, average gap, type and value of fundamental gap, are weakly sensitive to pseudopotential behaviour in the region of small wave-vectors, whereas they are critically affected by values in the q-region sampled by simple crystals. The atomic pseudopotentials suited for the IV–VI orthorhombic compounds are reported and discussed.

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