High Pressure and High Temperature Equation of State and Magnetic Phase Transitions of Hematite from First Principles

Journal Article · Fri Jul 28 00:00:00 EDT 2006 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2263287· OSTI ID:20875713

Lu, X; Hanagud, S ^[1]

---

1. Department of Aerospace Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0150 (United States)

In this paper, from first-principles, we obtained the thermodynamically complete EOS for hematite for pressures up to 50GPa and temperatures up to 1000K. In the framework of DFT, we implemented the ground state calculations using sGGA and projector augmented wave approach. Particularly, the Hubbard-U method is used to describe the on-site Coulomb interactions of strongly correlated d-electrons in Fe atoms. The lattice thermal contributions are obtained by populating the phonon modes, according to the Boltzmann statistics.

• OSTI ID: 20875713
• Journal Information: AIP Conference Proceedings, Vol. 845, Issue 1; Conference: American Physical Society Topical Group conference on shock compression of condensed matter, Baltimore, MD (United States), 31 Jul - 5 Aug 2005; Other Information: DOI: 10.1063/1.2263287; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMS
BOLTZMANN STATISTICS
DENSITY FUNCTIONAL METHOD
ELECTRONS
EQUATIONS OF STATE
GROUND STATES
HEMATITE
IRON OXIDES
PHASE TRANSFORMATIONS
PHONONS
PRESSURE DEPENDENCE
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0400-1000 K