Microscopic Observation of π Spin Polarization by d Localized Spin in λ Type BETS Based Organic Superconductors

Hiraki, K.; Takahashi, Toshihiro; Akiba, Hiroshi; Nishio, Y.; Zhou, Biao

doi:10.3390/cryst10111055

Cited by 3 publications

(1 citation statement)

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“…Ko-ichi Hiraki and al [8] performed NMR measurements to detect the π spin polarizability of the organic molecule BETS (BETS = Bis (ethylenedithio)tetraselenafulvalene) of the superconducting induced field, λ-(BETS)2Fe1−xGaxCl4, which showed a superconducting transition at relatively low magnetic field compared to undoped λ-(BETS)2FeCl4. Crystal structure and electronic properties of BEST compounds with tetrahedral anions, MX4 was examined by Kobayashi and al [9].…”

Section: Introductionmentioning

confidence: 99%

Electronic, Non-Linear Optical, Optoelectronic and Thermodynamic properties of undoped and doped bis (ethlenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4)molecule: first study using ab-initio investigation

Ntieche

ABE

Mbala

et al. 2022

Preprint

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We have performed the ab-initio calculation of the undoped and doped molecules bis (ethlenedithio) tetraselenafulvalene (BETS). Carbone (C) atoms have been substituted by Boron (B) to investigate their effects on the electronic structure, nonlinear optical, optoelectronic and thermodynamic properties of BEST molecule. The RHF and hybrid density functional theories (wB97XD, B3PW91 and B3LYP) methods were applied, using the cc-pVDZ basis set. We found that the energy gap Egap of the doped molecules are respectively 2.476 eV and 2.569 eV for C8B2H8S4Se4 and C7B3H8S4Se4 with B3LYP/cc-pVDZ basis set, lower than one of the undoped molecule (3.316 eV). The significant increase values of polarizability (˂α˃) and first order hyperpolarizability (𝛽) of the doped compounds, especially in C8B2H8S4Se4 (<α> = 4.5315× 10−23 esu, β = 22672.27× 10−33 esu and <α> = 4.518× 10−23 esu, β = 23657.43× 10−33 esu respectively for B3LYP and B3PW91) compared to those of the undoped molecule (<α> = 4.3602× 10−23 esu, β = 1290.38× 10−33 esu and <α> = 4.518× 10−23 esu) show that the new molecules have a good nonlinear optical property. Results suggest that these molecules doped with boron are a potential candidate as semiconductors compounds and nonlinear optical materials.

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Section: Introductionmentioning

confidence: 99%