Fig. 2: Orbital contribution to the electron band and tight-binding analysis. | npj Computational Materials

Fig. 2: Orbital contribution to the electron band and tight-binding analysis.

From: Simultaneous enhancement in electrical conductivity and Seebeck coefficient by single- to double-valley transition in a Dirac-like band

Fig. 2

a The Wave function squares of \({{{\mathrm{L}}}}_6^{+}\), Q, and Λ points projected onto the (100) plane of the unstrained and 3% compressed SnTe. The numbers below the corresponding figures show the atomic orbital components in terms of percentages. b Differences in matrix elements of Hamiltonian at \({{{\mathrm{L}}}}_6^{+}\), Q, and Λ points between the unstrained and 3% compressed SnTe. The blue and red areas represent the decreases and increases of the Hamiltonian, respectively. It should be noted that although the results are expressed with color gradient maps, only the results displayed on the black points are meaningful.

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