1983
DOI: 10.1103/physrevb.28.2074
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Determination of the spin-Peierls distortion in N-methyl-N-ethyl-morpholinium ditetracyanoquinodimethanide [MEM(TCNQ)2]: Neutron diffraction study at 6 K

Abstract: We have carried out a crystallographic study of the spin-Peierls distorted phase (T, =17. 4 K) ofNeutrondiffraction data~ere collected at 6 K from a deuterated sample. At the transition the unit cell axis along the dimerized TCNQ stack is doubled, hence giving rise to tetramers. Refinement of rigid molecules converged to 8=0.162 for 340 super-reflections. The structural change consists of a transverse shift 6v =0.17L + 0.10M of every second dimer in the stack. Calculations of transfer integrals confirmed the s… Show more

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Cited by 52 publications
(26 citation statements)
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“…The 4k F phase in the anionic 1:2 CTS is commonly bond dimerized. The most well known example is MEM͑TCNQ͒ 2 , which undergoes a metal-insulator transition accompanied with bond dimerization at 335 K. 41 Site charges are uniform in this 4k F phase. The 2k F phase in the TCNQ-based systems is universally SP and not AFM.…”
Section: Review Of Experimental Resultsmentioning
confidence: 99%
“…The 4k F phase in the anionic 1:2 CTS is commonly bond dimerized. The most well known example is MEM͑TCNQ͒ 2 , which undergoes a metal-insulator transition accompanied with bond dimerization at 335 K. 41 Site charges are uniform in this 4k F phase. The 2k F phase in the TCNQ-based systems is universally SP and not AFM.…”
Section: Review Of Experimental Resultsmentioning
confidence: 99%
“…One expects as a result of the stoichiometry that each TCNQ will acquire a 92 electric charge and crystallize in one dimensional arrays of TCNQ-1 ions separated by the donor, as occcurs in the well studied TEA (triethylamine) (6) and MEM (methylethylmorpholinium) TCNQ2 systems (7,8). In the limit of weak electronic correlations (U + 0, where U is the on-site electronic repulsion in the Hubbard model (9)), such systems have filled electronic bands and are expected to undergo an electronic instability, called the electronic Peierls transition leading to a phase transition between a metallic and a semiconducting state.…”
Section: Introductionmentioning
confidence: 99%
“…The repetitive unit can be presented as 21 1'2' with long 2-2' distance (3.42 A), short 1-2 distance (3.29 A), and intermediate 1-1' distances (3.37 A). Such structure is typical of spin-Peierls systems (24,25). The charge on each TCNQ is estimated to be close to 0.5 e. The total charge distribution per unit cell is 2TCNQ-'I2, ~T E D A~+ , 13-, and 21-, giving a net zero charge.…”
Section: Discussion (A) Crystal Structurementioning
confidence: 96%
“…In the present ternary compound we would seem to have both mechanisms operating, since it is clear that Peierls distortions and electrostatic (crystal) effects cannot be separated. In fact conductivity measurements were extended to high temperatures (400 K) to see if the reverse spin-Peierls transition (dimerization e= tetramerization) could be observed, as in MEM.TCNQ2 (24,25). No change in conductivity or ESR spectrum was observed.…”
Section: Discussion (A) Crystal Structurementioning
confidence: 99%