Abstract

We present an implementation of the density-functional theory DFT+U+V formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT+U+V formalism extends DFT, supplemented by the onsite Coulomb interaction U, to address local correlation effects in localized states by incorporating intersite Coulomb interaction terms V. U and V parameters are obtained from first principles using the constrained random-phase approximation (cRPA) employing two different atom basis representations to project the screened Coulomb interaction: the Wannier and the muffin-tin basis functions. We investigate in detail the impact of the V term for typical covalently bonded materials like graphene, for bulk semiconductors such as silicon and germanium, and for charge-transfer insulators like NiO. Our results demonstrate an improvement in accuracy of specific properties across these systems, providing a framework for describing materials with different interaction regimes.

Abstract

We present an implementation of the density-functional theory DFT+U+V formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT+U+V formalism extends DFT, supplemented by the onsite Coulomb interaction U, to address local correlation effects in localized states by incorporating intersite Coulomb interaction terms V. U and V parameters are obtained from first principles using the constrained random-phase approximation (cRPA) employing two different atom basis representations to project the screened Coulomb interaction: the Wannier and the muffin-tin basis functions. We investigate in detail the impact of the V term for typical covalently bonded materials like graphene, for bulk semiconductors such as silicon and germanium, and for charge-transfer insulators like NiO. Our results demonstrate an improvement in accuracy of specific properties across these systems, providing a framework for describing materials with different interaction regimes.

Abstract

We present an implementation of the density-functional theory DFT+U+V formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT+U+V formalism extends DFT, supplemented by the onsite Coulomb interaction U, to address local correlation effects in localized states by incorporating intersite Coulomb interaction terms V. U and V parameters are obtained from first principles using the constrained random-phase approximation (cRPA) employing two different atom basis representations to project the screened Coulomb interaction: the Wannier and the muffin-tin basis functions. We investigate in detail the impact of the V term for typical covalently bonded materials like graphene, for bulk semiconductors such as silicon and germanium, and for charge-transfer insulators like NiO. Our results demonstrate an improvement in accuracy of specific properties across these systems, providing a framework for describing materials with different interaction regimes.

Abstract

We present an implementation of the density-functional theory DFT+U+V formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT+U+V formalism extends DFT, supplemented by the onsite Coulomb interaction U, to address local correlation effects in localized states by incorporating intersite Coulomb interaction terms V. U and V parameters are obtained from first principles using the constrained random-phase approximation (cRPA) employing two different atom basis representations to project the screened Coulomb interaction: the Wannier and the muffin-tin basis functions. We investigate in detail the impact of the V term for typical covalently bonded materials like graphene, for bulk semiconductors such as silicon and germanium, and for charge-transfer insulators like NiO. Our results demonstrate an improvement in accuracy of specific properties across these systems, providing a framework for describing materials with different interaction regimes.