First-principles Study on Pressure Induced Structural and Electronic Properties of Mg 1−xFexO using HSE06 and GGA+U Methods, a Combined Study
Abstract
We investigate the pressure-induced spin crossover in ferropericlase (Mg1 − xFex O, x = 0.031 25–0.25) using first-principles calculations with generalized gradient approximation (GGA+U) and HSE06 methods. By analyzing spin transition pressures, structural distortions, and electronic properties, we establish a correspondence between the Hubbard U and hybrid mixing parameter α. Both methods predict a linear increase in transition pressure with Fe concentration and show weak sensitivity to Fe distribution. Our findings clarify the strengths and limitations of each approach and provide guidance for modeling spin transitions in mantle materials.
Recommended Citation
K. Sharma and A. V. Chernatynskiy, "First-principles Study on Pressure Induced Structural and Electronic Properties of Mg 1−xFexO using HSE06 and GGA+U Methods, a Combined Study," Electronic Structure, vol. 8, no. 1, article no. 015001, IOP Publishing, Mar 2026.
The definitive version is available at https://doi.org/10.1088/2516-1075/ae2814
Department(s)
Physics
Second Department
Chemistry
Keywords and Phrases
DFT+U; ferropericlase; hybrid functional (HSE06); spin crossover
International Standard Serial Number (ISSN)
2516-1075
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2026 IOP Publishing, All rights reserved.
Publication Date
01 Mar 2026
Comments
National Science Foundation, Grant OAC-1919789