### Abstract

The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the direct method and find, contrary to previous suggestions, that the LDA+U method reduces the polarization such that É_{∞} decreases monotonically with increasing U. We illustrate the existence of a linear term in the effective exchange-correlation potential that counteracts the external electric field, thus demonstrating that the decrease of ε_{∞} is intrinsic to the LDA+U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied e_{g} states and the occupied 2p states. Our work establishes LDA+U as a viable method for calculating the dielectric constants of correlated materials.

Original language | English |
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Article number | 075115 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 87 |

Issue number | 7 |

DOIs | |

Publication status | Published - Feb 13 2013 |

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### ASJC Scopus subject areas

- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*87*(7), [075115]. https://doi.org/10.1103/PhysRevB.87.075115

**Dielectric constant of NiO and LDA+U.** / Ye, Lin Hui; Luo, Ning; Peng, Lian Mao; Weinert, M.; Freeman, Arthur J.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 87, no. 7, 075115. https://doi.org/10.1103/PhysRevB.87.075115

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TY - JOUR

T1 - Dielectric constant of NiO and LDA+U

AU - Ye, Lin Hui

AU - Luo, Ning

AU - Peng, Lian Mao

AU - Weinert, M.

AU - Freeman, Arthur J

PY - 2013/2/13

Y1 - 2013/2/13

N2 - The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the direct method and find, contrary to previous suggestions, that the LDA+U method reduces the polarization such that É∞ decreases monotonically with increasing U. We illustrate the existence of a linear term in the effective exchange-correlation potential that counteracts the external electric field, thus demonstrating that the decrease of ε∞ is intrinsic to the LDA+U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied eg states and the occupied 2p states. Our work establishes LDA+U as a viable method for calculating the dielectric constants of correlated materials.

AB - The local density approximation (LDA) and generalized gradient approximations (GGA) of density functional theory systematically overestimate the electronic polarizability of materials. We calculate the dielectric constant of NiO by the direct method and find, contrary to previous suggestions, that the LDA+U method reduces the polarization such that É∞ decreases monotonically with increasing U. We illustrate the existence of a linear term in the effective exchange-correlation potential that counteracts the external electric field, thus demonstrating that the decrease of ε∞ is intrinsic to the LDA+U correction. The reduction of the polarization is due mostly to reduced orbital mixing between the unoccupied eg states and the occupied 2p states. Our work establishes LDA+U as a viable method for calculating the dielectric constants of correlated materials.

UR - http://www.scopus.com/inward/record.url?scp=84874510303&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84874510303&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.87.075115

DO - 10.1103/PhysRevB.87.075115

M3 - Article

AN - SCOPUS:84874510303

VL - 87

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 7

M1 - 075115

ER -