Fig. 3: Chemical bonding analysis of α-Mg3Bi2. | Nature Communications

Fig. 3: Chemical bonding analysis of α-Mg3Bi2.

From: Helical dislocation-driven plasticity and flexible high-performance thermoelectric generator in α-Mg3Bi2 single crystals

Fig. 3: Chemical bonding analysis of α-Mg3Bi2.The alternative text for this image may have been generated using AI.

Realspace G(r) fitting results of several small-size single crystals without any strain (a) and after several bends (b) at room temperature. c The strain-induced increasing dispersion of Mg atoms, meaning that the Mg-Bi bond length changed a lot during slip. d–f The crystal orbital Hamilton population (COHP) calculations for steps 0–5 during slip along the [01\(\bar{1}\)0] direction, aiming to observe the bond characteristics in α-Mg3Bi2. The x-axis is the -COHP, and the y-axis is the electron energy around the Fermi level. The values of integrating the crystal orbital Hamilton population (-ICOHP) were also listed in Supplementary Table 6, which represent bond strength.

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