Pressure-induced creation and annihilation of Weyl points in Td-Mo0.5W0.5Te2 and 1T"-Mo0.5W0.5Te2

Karki, Bishnu; Belbase, Bishnu Prasad; Acharya, Gang Bahadur; Singh, Sobhit; Ghimire, Madhav Prasad

doi:10.1103/physrevb.105.125138

Pressure-induced creation and annihilation of Weyl points in Td - Mo 0.5 W 0.5 Te 2 and 1 T " - Mo 0.5 W 0.5 Te 2

Journal Article · Tue Mar 29 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.125138· OSTI ID:1979738

^[1]; ^[2]; Acharya, Gang Bahadur ^[3]; Singh, Sobhit ^[4]; ^[3]

Tribhuvan University, Kirtipur, Kathmandu (Nepal); OSTI
Tribhuvan University, Kirtipur, Kathmandu (Nepal)
Tribhuvan University, Kirtipur, Kathmandu (Nepal); Institute for Theoretical Solid State Physics, Dresden (Germany)
Rutgers University, Piscataway, NJ (United States)

By means of first-principles density-functional theory calculations, we investigate the role of hydrostatic pressure in the electronic structure of the T_d (Pmn2₁) and 1T" (Pm) phases of the Weyl semimetal Mo_0.5W_0.5Te₂, which is a promising material for phase-change memory technology and superconductivity. We particularly focus on changes occurring in the distribution of the gapless Weyl points (WPs) within the 0 to 45 GPa pressure range. Here we further investigate the structural phase transition and lattice dynamics of the T_d and 1T" phases within the aforementioned pressure range. Our calculations suggest that both the T_d and 1T" phases of Mo_0.5W_0.5Te₂ host four WPs in their full Brillouin zone at zero pressure. The total number of WPs increases to 44 (36) with increasing pressure via pair creation up to 20 (15) GPa for the T_d (1T") phase, and beyond this pressure pair annihilation of WPs starts occurring, leaving only 16 WPs at 45 GPa in both phases. The enthalpy versus pressure data reveal that the 1T" phase is more favorable below the critical pressure of 7.5 GPa; however, beyond this critical pressure the T_d phase becomes enthalpically favorable. We also provide the calculated x-ray diffraction spectra along with the calculated Raman- and infrared-active phonon frequencies to facilitate the experimental identification of the studied phases

View Accepted Manuscript (DOE)

Research Organization:: Rutgers University, Piscataway, NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Alexander von Humboldt Foundation; Office of Naval Research (ONR)

Grant/Contract Number:: SC0020353

OSTI ID:: 1979738

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 12 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Pressure-induced creation and annihilation of Weyl points in Td - Mo 0.5 W 0.5 Te 2 and 1 T " - Mo 0.5 W 0.5 Te 2

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