| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562572 | Computational Materials Science | 2010 | 6 Pages |
Abstract
A theoretical method for studying the mechanism of the piezoelectric effects in crystals from first-principles calculations is described and applied for tetragonal BaTiO3 in the present work. The elastic constants of tetragonal BaTiO3 are calculated by using the homogeneous deformation method in the scheme of density-functional theory and the generalized gradient approximation. The bulk modulus and the Debye temperature are also calculated from the elastic constants and found to be in good agreement with corresponding experimental values.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Xiangying Meng, Xiaohong Wen, Gaowu Qin,