期刊
PHYSICAL REVIEW B
卷 85, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.012104
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资金
- Molecularly Engineered Energy Materials Energy Frontier Research Center
- US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001342]
- Office of Science of the US DOE [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-SC0001342] Funding Source: U.S. Department of Energy (DOE)
Structural and vibrational properties of alpha-MoO3 are studied employing two recently proposed methodologies for incorporating van der Waals (vdW) contributions in density functional theory (DFT) based calculations. The DFT-D2 [S. Grimme, J. Comput. Chem. 27, 1787 (2006)] and optB88 vdW-DFT [J. Klimes et al., J. Phys.: Condens. Matter 22, 022201 (2010)] methods are shown to give rise to increased accuracy in predicted lattice parameters, relative to conventional DFT methods. Calculated vibrational frequencies agree with measurements to within 5% and 10% for modes involving bonded and nonbonded interactions in this compound, respectively.
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