Fig. 1: Lattice vibration properties. | npj Computational Materials

Fig. 1: Lattice vibration properties.

From: Strong quartic anharmonicity, ultralow thermal conductivity, high band degeneracy and good thermoelectric performance in Na2TlSb

Fig. 1: Lattice vibration properties.

a The temperature-dependent phonon spectrum from T = 0 to 700 K for Na2TlSb. The cyan line denotes the HA phonon dispersion (T = 0 K), and the orange, dark cyan, red, and blue lines represent the SCP dispersion at 100, 300, 500, and 700 K, respectively. b, c The element-decomposed and total phonon density of states (PDOS) at T = 0 and 300 K, respectively. d The crystal structure of Na2TlSb, as visualized in VESTA code62. The red, blue, and orange balls denote Na, Tl, and Sb atoms, respectively. e The temperature-dependent atomic mean square displacements (MSDs) from 100 to 700 K along the [100] direction. The MSD from 100 to 700 K are the result of the SCP approximations.

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