First-principles calculation of stress tensor in the LSDA+U formalism

Se Young Park, Hyoung Joon Choi

Research output: Contribution to journalArticle

Abstract

We derive the stress-tensor formula within the LSDA+U scheme by differentiating analytically the LSDA+U total-energy function with respect to the strain tensor. The rotationally invariant form of the LSDA+U functional is employed and the double-counting correction is considered in the fully localized limit and around mean field. The electronic wave functions are expanded with either pseudoatomic orbitals (PAOs) or plane waves. In the PAO-basis case, the orthogonality stress term is included. Our LSDA+U stress-tensor formula is numerically tested with antiferromagnetic NiO and reproduces successfully the stress values obtained from numerical derivatives of the total-energy values. As an application, we study elastic constants, bulk moduli, and sound velocities of NiO and MnO, obtaining results in good agreement with experimental data.

Original languageEnglish
Article number245126
JournalPhysical Review B
Volume94
Issue number24
DOIs
Publication statusPublished - 2016 Dec 20

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stress tensors
Tensors
formalism
orbitals
orthogonality
acoustic velocity
bulk modulus
counting
plane waves
elastic properties
wave functions
tensors
energy
Acoustic wave velocity
Elastic constants
Wave functions
electronics
Elastic moduli
Derivatives

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "We derive the stress-tensor formula within the LSDA+U scheme by differentiating analytically the LSDA+U total-energy function with respect to the strain tensor. The rotationally invariant form of the LSDA+U functional is employed and the double-counting correction is considered in the fully localized limit and around mean field. The electronic wave functions are expanded with either pseudoatomic orbitals (PAOs) or plane waves. In the PAO-basis case, the orthogonality stress term is included. Our LSDA+U stress-tensor formula is numerically tested with antiferromagnetic NiO and reproduces successfully the stress values obtained from numerical derivatives of the total-energy values. As an application, we study elastic constants, bulk moduli, and sound velocities of NiO and MnO, obtaining results in good agreement with experimental data.",
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First-principles calculation of stress tensor in the LSDA+U formalism. / Park, Se Young; Choi, Hyoung Joon.

In: Physical Review B, Vol. 94, No. 24, 245126, 20.12.2016.

Research output: Contribution to journalArticle

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