English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The structural, electronic, magnetic, and vibrational properties ofLaFeSiH$_x$ for $x$ between 0 and 1 are investigated using density functionalcalculations. We find that the electronic and magnetic properties are stronglycontrolled by the hydrogen concentration $x$ in LaFeSiH$_x$. While fullyhydrogenated LaFeSiH has a striped antiferromagnetic ground state, theunderdoped LaFeSiH$_x$ for $x\leq0.75$ is not magnetic within the virtualcrystal approximation or with explicit doping of supercells. Theantiferromagnetic configuration breaks the symmetry of Fe $d$ orbitals andincreases electron-phonon coupling up to $50\%$, especially for modes in the20-50 meV range that are associated with Fe atomic movement. We find competingnearest and next-nearest neighbor exchange interactions and significantspin-phonon coupling, qualitatively similar but smaller in magnitude comparedthose found in LaOFeAs superconductors. The superconducting $T_c$ forantiferromagnetic LaFeSiH$_x$, assuming conventional superconductivity viaMcMillan's equation, therefore is computed to be 2-10 K, in contrast to$T_c\approx0$ for the nonmagnetic material. We also predict that theLaFeSiH$_x$ could be a good proton conductor due to phase stability with a widerange of hydrogen concentration $x < 1$.

First-principles study of magnetism, lattice dynamics, and superconductivity in LaFeSiH$_x$