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Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

  • Jacopo Baima , Alessandro Erba EMAIL logo , Lorenzo Maschio , Claudio M. Zicovich-Wilson , Roberto Dovesi and Bernard Kirtman
Published/Copyright: December 11, 2015
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 230 Issue 5-7

Abstract

A quasi-analytical theoretical method is devised, and implemented in the Crystal program, for calculation of the direct “proper” piezoelectric tensor of periodic systems including both the clamped-nuclei electronic and nuclear relaxation contributions. It is based on using the analytical Coupled-Perturbed-Hartree–Fock/Kohn–Sham (CPHF/KS) procedure to obtain dipole derivatives with respect to lattice deformations as well as internal coordinates. The sole numerical step required involves building the Hessian matrix through differentiation of analytical energy gradients. Two prototypical piezoelectric, non-ferroelectric, crystals, namely ZnO and α-quartz, are used to demonstrate the accuracy and computational efficiency of our new scheme, which significantly improves upon the commonly used numerical Berry phase approach.

Keywords: Piezoelectricity; Polarization in Solids; CPHF; CRYSTAL Program

Acknowledgement

CMZW thanks the Mexican Conacyt for financial support through project CB-178853.

Received: 2015-10-14
Accepted: 2015-11-9
Published Online: 2015-12-11
Published in Print: 2016-5-28

©2015 Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Congratulations to Michael Springborg
  4. Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
  5. Construction of Constrained Dipole Oscillator Strength Distributions
  6. Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
  7. An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
  8. Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
  9. Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
  10. Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
  11. Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
  12. The VES Hypothesis and Protein Conformational Changes
  13. Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
  14. A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
  15. Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
  16. Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
  17. The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
  18. Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
  19. Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
  20. Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
  21. Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
  22. Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
  23. Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
  24. Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
  25. Diversity Characterization of Binary Clusters by Means of a Generalized Distance
  26. First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
  27. The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
  28. Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
  29. Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
  30. Temperature Dependence of Stability of Copper Clusters
  31. Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
https://doi.org/10.1515/zpch-2015-0701
Keywords for this article
Piezoelectricity; Polarization in Solids; CPHF; CRYSTAL Program

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Congratulations to Michael Springborg
  4. Fourier Space Uncoupled Hartree–Fock Polarizabilities of One-Dimensionally Periodic Systems. Polyethylene and Polysilane Revisited
  5. Construction of Constrained Dipole Oscillator Strength Distributions
  6. Incremental DF-LCCSD(T) Calculations for a Water Molecule Inside and Outside Armchair Carbon Nanotubes
  7. An Efficient Unrestricted PCM-Elongation Method for Large High-Spin Polymer/Dendrimer Systems
  8. Variable van der Waals Radii Derived From a Hybrid Gaussian Charge Distribution Model for Continuum-Solvent Electrostatic Calculations
  9. Natural Extension of Hartree–Fock Through Extremal 1-Fermion Information: Overview and Application to the Lithium Atom
  10. Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method
  11. Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
  12. The VES Hypothesis and Protein Conformational Changes
  13. Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
  14. A First-Principles Study of Metal-Decorated Graphene Nanoribbons for Hydrogen Storage
  15. Defect Effects on the Interfacial Interactions between a (5, 5) Carbon Nanotube and an Al (111) Surface
  16. Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study
  17. The Role of Mutations at the Side Door on the Thermal Stability and Structural Flexibility of the pnbCE Enzyme
  18. Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets
  19. Conformational and Vibrational Analysis of 2-, 3- and 4-Pyridinecarbonyl Chloride Using DFT
  20. Spectral Properties of α and β L Rhamno-Indigo Molecules and Activities Prediction Through NBO Analysis. A DFT Study
  21. Solid State Structure Prediction Through DFT Calculations and 13C NMR Measurements: Case Study of Spiro-2,4-dithiohydantoins
  22. Eu2+-Containing Luminescent Perovskite-Type Hydrides Studied by Electron Paramagnetic Resonance
  23. Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies
  24. Charge and Compositional Effects on the 2D–3D Transition in Octameric AgAu Clusters
  25. Diversity Characterization of Binary Clusters by Means of a Generalized Distance
  26. First Principle Investigation of (Bi2O3)n Clusters With n = 6 − 9
  27. The Role of Aluminum Substitution on the Stability of Substituted Polyhedral Oligomeric Silsesquioxanes
  28. Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential
  29. Surface Plasmon Assisted Two-Photon Ionization of Noble and Alkali Metal Clusters
  30. Temperature Dependence of Stability of Copper Clusters
  31. Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
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