Fig. 3: The charge denstiy maps showing the bonding and antibonding states of stable trigonal Sb2Te3 and Sb2Te phases. | NPG Asia Materials

Fig. 3: The charge denstiy maps showing the bonding and antibonding states of stable trigonal Sb2Te3 and Sb2Te phases.

From: The impact of vacancies on the stability of cubic phases in Sb–Te binary compounds

Fig. 3: The charge denstiy maps showing the bonding and antibonding states of stable trigonal Sb2Te3 and Sb2Te phases.The alt text for this image may have been generated using AI.

a, b Charge density maps of the bonding states and antibonding states for trigonal Sb2Te3 and Sb2Te. c Sb2Te3 and Sb2 lamina extracted from the Sb2Te3 and Sb2Te trigonal phases. The bonding and antibonding energy ranges were selected from the COHPs in Supplementary Fig. 6. For trigonal Sb2Te3, the energy window for the charge density map of the antibonding states was −1.95 ~ 0 eV, and the energy window of the bonding states was −5.87 to approximately −2.00 eV. For trigonal Sb2Te, the corresponding energy windows were −2.30 to ~0 eV and −6.07 to ~−2.36 eV, respectively. The iso-surfaces for the antibonding states were set to 60% of the maximum point, and those for the bonding states were set to 50% of the maximum point

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