Structural, Vibrational, and Electronic Properties of 1D-TlInTe2 under High Pressure: A Combined Experimental and Theoretical Study

Yesudhas, Sorb; Yedukondalu, N.; Jana, Manoj K.; Zhang, Jianbo; Huang, Jie; Chen, Bijuan; Deng, Hongshang; Sereika, Raimundas; Xiao, Hong; Sinogeikin, Stanislav; Kenney-Benson, Curtis; Biswas, Kanishka; Parise, John B.; Ding, Yang; Mao, Ho-kwang

doi:10.1021/acs.inorgchem.0c03795

Title: Structural, Vibrational, and Electronic Properties of 1D-TlInTe₂ under High Pressure: A Combined Experimental and Theoretical Study

Journal Article · Mon Jun 21 00:00:00 EDT 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.0c03795· OSTI ID:1819672

Yesudhas, Sorb ^[1];

^[2];

^[3];

^[1]; Huang, Jie ^[1]; Chen, Bijuan ^[1];

^[1]; Sereika, Raimundas ^[4];

^[1]; Sinogeikin, Stanislav ^[5]; Kenney-Benson, Curtis ^[6];

^[3]; Parise, John B. ^[7]; Ding, Yang ^[1]; Mao, Ho-kwang ^[1]

Center for High-Pressure Science & Technology Advanced Research, Beijing (China)
State Univ. of New York (SUNY), Stony Brook, NY (United States); Stony Brook Univ., NY (United States); Rajiv Gandhi Univ. of Knowledge Technologies, Telangana (India)
Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India)
Center for High-Pressure Science & Technology Advanced Research, Beijing (China); Vytautas Magnus Univ., Kaunas (Lithuania)
DAC Tools, Naperville, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
State Univ. of New York (SUNY), Stony Brook, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)

Analogous to 2D layered transition-metal dichalcogenides, the TlSe family of quasi-one dimensional chain materials with the Zintl-type structure exhibits novel phenomena under high pressure. In the present work, we have systematically investigated the high-pressure behavior of TlInTe₂ using Raman spectroscopy, synchrotron X-ray diffraction (XRD), and transport measurements, in combination with first principles crystal structure prediction (CSP) based on evolutionary approach. We found that TlInTe2 undergoes a pressure-induced semiconductor-to-semimetal transition at 4 GPa, followed by a superconducting transition at 5.7 GPa (with T_c = 3.8 K). An unusual giant phonon mode (A_g) softening appears at ~10–12 GPa as a result of the interaction of optical phonons with the conduction electrons. The high-pressure XRD and Raman spectroscopy studies reveal that there is no structural phase transitions observed up to the maximum pressure achieved (33.5 GPa), which is in agreement with our CSP calculations. In addition, our calculations predict two high-pressure phases above 35 GPa following the phase transition sequence as I4/mcm (B37) → Pbcm → Pm$$\bar{3}$$m (B2). Electronic structure calculations suggest Lifshitz (L1 & L2-type) transitions near the superconducting transition pressure. Furthermore, our findings on TlInTe₂ open up a new avenue to study unexplored high-pressure novel phenomena in TlSe family induced by Lifshitz transition (electronic driven), giant phonon softening, and electron–phonon coupling.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Key Research and Development Program of China; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); Indo-US Science and Technology Forum (IUSSTF); Center for High Pressure Science and Technology Advanced Research (HPSTAR); India Department of Science and Technology

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1819672

Journal Information:: Inorganic Chemistry, Vol. 60, Issue 13; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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