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First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

✍ Scribed by Yi Wang; Huazhi Fang; Chelsey L. Zacherl; Zhigang Mei; Shunli Shang; Long-Qing Chen; Paul D. Jablonski; Zi-Kui Liu

Book ID
116896948
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
497 KB
Volume
606
Category
Article
ISSN
0039-6028

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First-principles study on the lattice dynamics and thermodynamics properties of CaFe2As2
✍ Miao Rende; Yanbiao Li; Zhong Bai; Liang Wang; Li_an Chen πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 434 KB

The lattice dynamics of room temperature tetragonal phase of CaFe 2 As 2 is studied by first-principles calculations based on the ab initio pseudopotential and plane wave basis. Phonon spectrum throughout the Brillouin zone is obtained using the density-functional perturbation theory within the line