Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)

T. M. McQueen; D. M. Ho; C. Jiménez Cahua; R. J. Cava; R. A. Pascal; Z. G. Soos

doi:10.1016/j.cplett.2009.04.085

Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)

T. M. McQueen, D. M. Ho, C. Jiménez Cahua, R. J. Cava, R. A. Pascal, Z. G. Soos

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Abstract

Rb-TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (C_i) symmetry, a finite magnetic gap E_m and broken electronic C_i symmetry. The phase is conditionally stable against dimerization for linear electron-phonon (e-ph) coupling. At 100 K, Rb-TCNQ(II) crystals have regular TCNQ^- stacks at C_i centers, negligible spin susceptibility that indicates finite E_m, and infrared (ir) spectra that indicate broken C_i symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data.

Original language	English (US)
Pages (from-to)	44-48
Number of pages	5
Journal	Chemical Physics Letters
Volume	475
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.04.085
State	Published - Jun 16 2009

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.04.085

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@article{2e4d9fd21c854c97918eed460da41f80,

title = "Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)",

abstract = "Rb-TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (Ci) symmetry, a finite magnetic gap Em and broken electronic Ci symmetry. The phase is conditionally stable against dimerization for linear electron-phonon (e-ph) coupling. At 100 K, Rb-TCNQ(II) crystals have regular TCNQ- stacks at Ci centers, negligible spin susceptibility that indicates finite Em, and infrared (ir) spectra that indicate broken Ci symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data.",

author = "McQueen, {T. M.} and Ho, {D. M.} and {Jim{\'e}nez Cahua}, C. and Cava, {R. J.} and Pascal, {R. A.} and Soos, {Z. G.}",

note = "Funding Information: ZGS thanks A. Girlando for access to ir data prior to publication, A. Painelli for discussions about the BOW phase and the reviewer for comments about Peierls transitions. TMM gratefully acknowledges support of the National Science Foundation graduate research fellowship program. This work was supported in part by NSF Grants CHE-0614879 (to RAP) and DMR-0819860 (to RJC).",

year = "2009",

month = jun,

day = "16",

doi = "10.1016/j.cplett.2009.04.085",

language = "English (US)",

volume = "475",

pages = "44--48",

journal = "Chemical Physics Letters",

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publisher = "Elsevier",

number = "1-3",

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TY - JOUR

T1 - Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)

AU - McQueen, T. M.

AU - Ho, D. M.

AU - Jiménez Cahua, C.

AU - Cava, R. J.

AU - Pascal, R. A.

AU - Soos, Z. G.

N1 - Funding Information: ZGS thanks A. Girlando for access to ir data prior to publication, A. Painelli for discussions about the BOW phase and the reviewer for comments about Peierls transitions. TMM gratefully acknowledges support of the National Science Foundation graduate research fellowship program. This work was supported in part by NSF Grants CHE-0614879 (to RAP) and DMR-0819860 (to RJC).

PY - 2009/6/16

Y1 - 2009/6/16

N2 - Rb-TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (Ci) symmetry, a finite magnetic gap Em and broken electronic Ci symmetry. The phase is conditionally stable against dimerization for linear electron-phonon (e-ph) coupling. At 100 K, Rb-TCNQ(II) crystals have regular TCNQ- stacks at Ci centers, negligible spin susceptibility that indicates finite Em, and infrared (ir) spectra that indicate broken Ci symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data.

AB - Rb-TCNQ(II) is shown to be a realization of the BOW phase of half-filled extended Hubbard models. The BOW phase has a regular array of sites with inversion (Ci) symmetry, a finite magnetic gap Em and broken electronic Ci symmetry. The phase is conditionally stable against dimerization for linear electron-phonon (e-ph) coupling. At 100 K, Rb-TCNQ(II) crystals have regular TCNQ- stacks at Ci centers, negligible spin susceptibility that indicates finite Em, and infrared (ir) spectra that indicate broken Ci symmetry. The 100 and 295 K crystal structures rule out a dimerization transition around 220 K that had previously been inferred from magnetic and ir data.

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U2 - 10.1016/j.cplett.2009.04.085

DO - 10.1016/j.cplett.2009.04.085

M3 - Article

AN - SCOPUS:66349084097

SN - 0009-2614

VL - 475

SP - 44

EP - 48

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Realization of the bond order wave (BOW) phase of extended Hubbard models in Rb-TCNQ(II)

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