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 language | English |
|---|---|
| Article number | 245126 |
| Journal | Physical Review B |
| Volume | 94 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 2016 Dec 20 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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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 journal › Article
TY - JOUR
T1 - First-principles calculation of stress tensor in the LSDA+U formalism
AU - Park, Se Young
AU - Choi, Hyoung Joon
PY - 2016/12/20
Y1 - 2016/12/20
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevB.94.245126
DO - 10.1103/PhysRevB.94.245126
M3 - Article
AN - SCOPUS:85009754867
VL - 94
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 24
M1 - 245126
ER -