Lower mantle mineral studies

Jan 2022 - Present

First part: study the post-perovskite transition in Fe- and Al-bearing bridgmanite from DFT + U. Final target: organize ab initio results and engage in packages and database.

Spin Crossover in Ferropericlase in the Earth's Lower Mantle from LDA + U_SC Calculations

Apr 2021 - Present

The pressure- and temperature-induced high spin (HS) to low spin (LS) crossover of Fe²⁺ ions in ferropericlase (Fp), Mg_(1-x)Fe_xO, affects various mantle properties. We present results from a free energy model that goes beyond the ideal HS-LS solid solution framework.

[paper] [poster] [talk]

pgm: Python package for phonon gas model

Jun 2020 - Apr 2022

A useful tool to compute thermodynamic properties at extreme conditions, i.e., high temperature or pressure, by addressing effects: anharmonicity, electronic thermal excitations. Examples: ε-Fe, CaPv.

[poster] [talk]

ε-Fe Research Repositories

Jun 2018 - Feb 2021

The likely stable phase of iron at the extreme conditions of terrestrial planetary cores.

[paper] [poster] [talk]

Wentzcovitch Group Website

Apr 2019 - Present

Website design for my research group done in 2019. Currently, I am maintaining the publications and events updated.

Pseudopotentials Library - Vlab web app

Apr 2020 - Aug 2020

Provide some of the PAW datasets were developed by our research group.

Crystal Structure Input Database - Vlab web app

Apr 2020 - Aug 2020

Provide crystal structure input files of 67 essential crustal and mantle minerals.