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First-Principles Study of Equilibrium Properties and Electronic Structures of GeTe–Sb2Te3 Pseudobinary Crystalline Films

On the basis of first-principles pseudopotential total energy calculations, Ge1Sb2Te4, Ge2Sb2Te5, and Ge1Sb4Te7 of GeTe–Sb2Te3 pseudobinary systems were studied. First, the most possible models for Ge1Sb2Te4 were compared and investigated in detail to identify the most favorable one by examining the lattice configurations, total energy, cohesive energy, and X-ray diffraction powder curves. Then, we discussed the density of states and band structures of selected models of the GeTe–Sb2Te3 pseudobinary system and compared the corresponding values with each other to find similar electronic structures that are due to the similar structures with repeating units of Sb2Te3 and GeTe layers. Furthermore, we pointed out why Ge2Sb2Te5 has the most stable structure among the three compounds by referring to a “Te–Te layer” model.