Dynamic short-range correlation in photoinduced disorder phase transitions
Ultrafast photoexcitation can induce a nonequilibrium dynamic with electron-lattice interaction, offering an effective way to study photoinduced phase transitions (PIPTs) in solids. The issue that atomic displacements after photoexcitation belong to a coherent change or disordered process has become controversial in the PIPT community. Using real-time, time-dependent density functional theory (rt-TDDFT) simulations, we were able to obtained both the coherent and the disordered PIPTs (dimer dissociation) in IrTe2 with different electronic occupations. More importantly, we found that in the disordered phase transition there exists a local correlation between different dimers regarding their dissociation status. We define these Ir-Ir dimers directly connected by Te atoms, including intralayer and vertically across the layers, as a group (group I). Other Ir-Ir dimers separated by five Ir atoms from Ir-Ir dimers in group I are divided into another group (group II). The dimers in the same group will dissociate in a correlated fashion; they either all dissociate or all do not dissociate. On the other hand, the dimers in neighboring groups will have an anticorrelation: If the dimers in one group dissociate, the dimers in the neighboring group tend not to be dissociated, and vice versa.
- Research Organization:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Chinese Academy of Sciences (CAS)
- Grant/Contract Number:
- AC02-05CH11231; ZDBS-LY-JSC019; YSBR-026; XDB43020000; 11925407; 61927901
- OSTI ID:
- 1969650
- Journal Information:
- Physical Review. B, Vol. 105, Issue 22; ISSN 2469-9950
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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