title: Peierls distortion mediated reversible phase transition in GeTe under pressure.
abstract: With the advent of big synchrotron facilities around the world, pressure is now routinely placed to design a new material or manipulate the properties of materials. In GeTe, an important phase-change material that utilizes the property contrast between the crystalline and amorphous states for data storage, we observed a reversible phase transition of rhombohedral ↔ rocksalt ↔ orthorhombic ↔ monoclinic coupled with a semiconductor ↔ metal interconversion under pressure on the basis of ab initio molecular dynamics simulations. This interesting reversible phase transition under pressure is believed to be mediated by Peierls distortion in GeTe. Our results suggest a unique way to understand the reversible phase transition and hence the resistance switching that is crucial to the applications of phase-change materials in nonvolatile memory. The present finding can also be expanded to other IV-VI semiconductors.
authors.affiliation: Department of Materials Science and Engineering, College of Materials, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, 361005 Xiamen, China. zmsun@xmu.edu.cn
authors.forename: Zhimei
authors.initials: Z
authors.lastname: Sun
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou
authors.forename: Ho-Kwang
authors.initials: HK
authors.lastname: Mao
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
mesh_terms: D003460:Crystallization; D004583:Electrons; D056004:Molecular Dynamics Simulation; D044367:Phase Transition; D055585:Physical Phenomena; D011312:Pressure; D012666:Semiconductors; D013498:Suramin / Q000737:chemistry*; D013691:Tellurium / Q000737:chemistry*
chemical_list: D013498:Suramin; D013691:Tellurium