Journal
PHYSICAL REVIEW B
Volume 80, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.052102
Keywords
ab initio calculations; antiferromagnetic materials; bismuth compounds; crystal structure; elastic constants; ferroelectric materials; ferroelectric thin films; ferromagnetic materials; gradient methods; high-temperature effects; magnetic thin films; multiferroics; shear modulus
Funding
- NSF [DMR-0510180]
- U. S. DOE Basic Sciences [DE-FG02-07ER46417, DE-AC02-05CH11231]
- NERSC
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First-principles elastic constants c(ij)'s of BiFeO3 with cubic nonmagnetic (NM)/ferromagnetic (FM) structures and rhombohedral antiferromagnetic (AFM) structure have been calculated within the generalized gradient approximation (GGA) and the GGA+U approach. In addition, the elastic properties of polycrystalline aggregates including bulk modulus and shear modulus are also determined and compared with experiments. It is found that the predicted c(ij)'s decrease with increasing volume (or decreasing pressure) except for the c(14) of the rhombohedral AFM phase. The cubic NM and FM phases are predicted to be harder than the rhombohedral AFM one, indicated by their smaller equilibrium volumes and larger bulk moduli. Additionally, the cubic FM phase is found nearly isotropy (by GGA and GGA+U with U-eff=6 eV), and the cubic NM phase is mechanical unstable at high temperatures. The presently predicted c(ij)'s of BiFeO3 provide helpful guidance for future measurements, and make the stress estimation and elastic energy calculation in BiFeO3 thin films possible.
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