Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
134 tokens/sec
GPT-4o
9 tokens/sec
Gemini 2.5 Pro Pro
47 tokens/sec
o3 Pro
4 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

Resonant inelastic x-ray scattering spectra in the hyperhoneycomb iridate $β$-Li$_2$IrO$_3$: First principles calculations (2101.06017v1)

Published 15 Jan 2021 in cond-mat.str-el

Abstract: We studied the electronic structure of $\beta$-Li$_2$IrO$_3$ insulator within the density-functional theory using the generalized gradient approximation with taking into account strong Coulomb correlations in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The $\beta$-Li$_2$IrO$_3$ undergoes a pressure-induced structural and magnetic phase transitions at $P_c$ $\sim$4 GPa with symmetry lowering to the monoclinic $C2/c$. The structural phase transition is accompanied by the formation of Ir$_2$ dimers on the zigzag chains, with an Ir-Ir distance of $\sim$2.66~\AA, even shorter than that of metallic Ir. The strong dimerization stabilizes the bonding molecular-orbital state, leads to the collapse of the magnetism and opens the energy gap with a concomitant electronic phase transition from a Mott insulator to band insulator. The resonant inelastic x-ray scattering spectra (RIXS) at the Ir $L_3$ edge were investigated theoretically from first principles. The calculated results are in good agreement with the experimental data. We show that the the drastic reconstruction of the RIXS spectral peak at 0.7 eV associated with the structural $Fddd \rightarrow C2/c$ phase transition at $P_c$ can be related to disappearing of the Coulomb correlations in the high-pressure $C2/c$ phase

Summary

We haven't generated a summary for this paper yet.