The refractive index and electronic gap of water and ice increase with increasing pressure
arXiv:1408.1126 · doi:10.1038/ncomms4919
Abstract
Determining the electronic and dielectric properties of water at high pressure and temperature is an essential prerequisite to understand the physical and chemical properties of aqueous environments under supercritical conditions, e.g. in the Earth interior. However optical measurements of compressed ice and water remain challenging and it has been common practice to assume that their band gap is inversely correlated to the measured refractive index, consistent with observations reported for hundreds of materials. Here we report ab initio molecular dynamics and electronic structure calculations showing that both the refractive index and the electronic gap of water and ice increase with pressure, at least up to 30 GPa. Subtle electronic effects, related to the nature of interband transitions and band edge localization under pressure, are responsible for this apparently anomalous behavior.
Nat. Commun.5, 3919 (2014); 23 pages and 6 figures
References in corpus (1)
Cited by in corpus (9)
- Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
- Nanoconfinement Facilitates Reactions of Carbon Dioxide in Supercritical Water
- Dielectric constant of supercritical water in a large pressure-temperature range
- Unveiling the hidden reaction kinetic network of carbon dioxide in supercritical aqueous solutions
- Raman and IR spectra of water under graphene nanoconfinement at ambient and extreme pressure-temperature conditions: a first-principles study
- Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
- Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
- Machine learning approach for vibronically renormalized electronic band structures
- Formation of abiogenic hydrocarbons in supercritical fluids under Earth's upper mantle conditions