2020/03/31 by Yang Sun, Matteo Cococcioni, Renata M. Wentzcovitch · 24 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Electronic structure #Heusler alloys: electronic and magnetic properties #High-pressure geophysics and materials #Hubbard model #Insulator (electricity) #Metal #Metal–insulator transition #Phase (matter) #Phase transition #Thermal Expansion and Ionic Conductivity #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevmaterials.4.063605
published in Physical Review Materials 4(6) (American Physical Society)
arxiv created 2020/05/23 · openalex publication_date 2020/06/09 · arxiv updated 2020/06/11 · openalex created_date 2020/06/19 · openalex updated_date 2026/08/06
Using the LDA+Usc method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter U is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA+Usc can predict structure, compression curves, phase relations, and transition pressures very well for the insulating B1 and iB8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an nB8 metallic state and a consistent iB8 to nB8 insulator to metal transition pressure.