Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials

oleh: Jiong Wang, Dongyu Cui, Yi Kong, Luming Shen

Format: Article
Diterbitkan: MDPI AG 2021-06-01

Deskripsi

Unusual force constants originating from the local charge distribution in crystalline GeTe and Sb<sub>2</sub>Te<sub>3</sub> are observed by using the first-principles calculations. The calculated stretching force constants of the second nearest-neighbor Sb-Te and Ge-Te bonds are 0.372 and −0.085 eV/Å<sup>2</sup>, respectively, which are much lower than 1.933 eV/Å<sup>2</sup> of the first nearest-neighbor bonds although their lengths are only 0.17 Å and 0.33 Å longer as compared to the corresponding first nearest-neighbor bonds. Moreover, the bending force constants of the first and second nearest-neighbor Ge-Ge and Sb-Sb bonds exhibit large negative values. Our first-principles molecular dynamic simulations also reveal the possible amorphization of Sb<sub>2</sub>Te<sub>3</sub> through local distortions of the bonds with weak and strong force constants, while the crystalline structure remains by the X-ray diffraction simulation. By identifying the low or negative force constants, these weak atomic interactions are found to be responsible for triggering the collapse of the long-range order. This finding can be utilized to guide the design of functional components and devices based on phase change materials with lower energy consumption.