๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

First-principles lattice dynamics and heat capacity of BiFeO3

โœ Scribed by Yi Wang; James E. Saal; Pingping Wu; Jianjun Wang; Shunli Shang; Zi-Kui Liu; Long-Qing Chen


Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
531 KB
Volume
59
Category
Article
ISSN
1359-6454

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


First principles lattice dynamical study
โœ Prafulla K. Jha; Sanjeev K. Gupta ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 951 KB

An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa 3 and SbNBa 3 . The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermo

First principles calculations of lattice
โœ R.E. Cohen; W.E. Pickett; H. Krakauer; L.L. Boyer ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 163 KB

Studies of the lattice dynamics of La2CuO 4 and YBa2Cu307 using both a non-empirical ionic model and the linearized augmented plane wave (LAPW) method show that ionic contributions are important in the high temperature oxide superconductors. Preliminary frozen phonon calculations with the LAPW metho

First-principles study on the lattice dy
โœ Miao Rende; Yanbiao Li; Zhong Bai; Liang Wang; Li_an Chen ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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

First-principles study of the high press
โœ Cui-E Hu; Zhao-Yi Zeng; Lin Zhang; Xiang-Rong Chen; Ling-Cang Cai ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 439 KB

We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA +U method. Our calculated results denote that under pressure the transition path is a-Ce (fcc)-a 00 -Ce (monoclinic, with two atoms per unit cell