2004/09/10 by D. R. Hamann, Xifan Wu, Karin M. Rabe +1 · 298 citations
Earth and Planetary Sciences · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Boron and Carbon Nanomaterials Research #Classical mechanics #Density functional theory #Finite element method #Geometry #High-pressure geophysics and materials #Infinitesimal strain theory #Mathematical analysis #Mathematics #Metric (unit) #Perturbation (astronomy) #Perturbation theory (quantum mechanics) #Physics #Piezoelectricity #Pseudopotential #Quantum mechanics #Strain energy density function #Tensor (intrinsic definition) #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.1103/physrevb.71.035117
published in Physical Review B 71(3) (American Physical Society) · 25 pages, no figures, submitted to Phys. Rev. B
arxiv created 2004/09/10 · openalex publication_date 2005/01/27 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced coordinates, we show that the strain perturbation enters only through metric tensors, and can be treated in a manner exactly paralleling the treatment of other perturbations. We present an analysis of the strain perturbation of the plane-wave pseudopotential functional, including the internal strain terms necessary to treat the atomic-relaxation contributions. Procedures for computationally verifying these expressions by comparison with numerical derivatives of ground-state calculations are described and illustrated.