Related Experiment Video
Updated: Aug 7, 2026

Synthesis and Microdiffraction at Extreme Pressures and Temperatures
Published on: October 7, 2013
Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite
Marc Blanchard1, Maria Alfredsson, John Brodholt
1Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, UK. marc@ri.ac.uk
Abstract:
Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and Gamma-point phonons of FeS(2) pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experimental data available up to 50 GPa,(1) and we predict the evolution with pressure of the IR-active modes for which no high-pressure spectroscopic data have been reported so far. Over the wide pressure range investigated here, all vibrational frequencies depend nonlinearly on pressure; their pressure dependence is quantified by determining the full set of mode Grüneisen parameters and their pressure derivatives.
More Related Videos
09:31Preparation of Authigenic Pyrite from Methane-bearing Sediments for In Situ Sulfur Isotope Analysis Using SIMS
Published on: August 31, 2017
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
UV–Vis Spectroscopy: Woodward–Fieser Rules
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
UV–Vis Spectroscopy: Molecular Electronic Transitions