3 years ago

Electronic State and Optical Response in a Hydrogen-Bonded Molecular Conductor.

Makoto Naka, Sumio Ishihara

Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties, are studied theoretically. We introduce a model Hamiltonian for $\kappa$-$X_3$(Cat-EDT-TTF)$_2$, in which molecular dimers are connected by hydrogen bonds. Ground-state phase diagram and optical conductivity spectra are examined by using the mean-field approximation and the exact diagonalization method in finite-size cluster. Three types of the competing electronic and protonic phases, charge density wave phase, polar charge-ordered phase, and antiferromagnetic dimer-Mott insulating phase are found. Observed softening of the inter-dimer excitation due to the electron-proton coupling implies reduction of the effective electron-electron repulsion, i.e. "Hubbard $U$", due to the quantum proton motion. Contrastingly, the intra-dimer charge excitation is harden due to the proton-electron coupling. Implications of the theoretical calculations to the recent experimental results in $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ are discussed.

Publisher URL: http://arxiv.org/abs/1801.04661

DOI: arXiv:1801.04661v1

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.