Metric tensor formulation of strain in density-functional perturbation theory

By Don R. Hamann, Xifan Wu, K. Rabe, D. V. D. O. Physics, Astronomy, Rutgers University, Piscataway, Nj, Bell Laboratories, Lucent Technologies and 2 more. 2004

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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.

Subfields: Biomedical Engineering, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0c3a39f946b2c1231dabc32fad810d1fce60bbe8

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In Materials Chemistry

1. A. Zevalkink
2. Geoffroy Hautier
3. Gian-Marco Rignanese
4. Guido Petretto
5. Wanyue Peng

Citations in the corpus

• An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure (2018, methodology): “The ABINIT software package[14], [13], [62] was used to perform density functional theory (DFT) and density functional perturbation theory (DFPT) simulations to obtain phonon properties and elastic constants [3], [12], [15], [18].”