Application of Full-Potential DFT Method Based on Multiple Scattering Theory on Group IV Alloys*

The cubic diamond Group IV Si-Ge, Se-Ge-Sn alloys have been a topic of intense research since their inception due to a plethora of applications including logic circuits, cell phones, global positioning systems (GPS), wireless communications (WiFi), optoelectronic devices, and so on. Though extensively studied, it is still challenging to experimentally synthesize Si-Ge-Sn alloy, particularly with high concentrations of Sn and henceforward further computational investigations on this material can greatly facilitate such experimental discovery. In this work, we apply the full potential multiple scattering theory KKR, KKR LSMS, and KKR CPA methods to these Group-IV alloys. Our computed structural and electronic properties are in good agreement with experimental observations and the results obtained from the pseudopotential calculations. We also investigate the possibility of short-range ordering on this Si-Ge-Sn ternary alloy and its effect on engineering material properties. Our work establishes the multiple scattering theory (MuST) open-source code MuST(https://github.com/mstsuite/MuST) for semiconducting materials for the first time.