Variationally consistent Hellmann–Feynman forces in the finite element formulation of Kohn–Sham density functional theory

Karaca, Kaan; Temizer, İ.

doi:10.1016/j.cma.2022.115674

Cited by 3 publications

(1 citation statement)

References 66 publications

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“…A Monkhorst-Pack scheme with a 4x4x2 grid was adopted for our calculations. All atoms were left to relax freely along z direction until the maximal forces reached 0.003 eV Å according to the Hellman Feynman method [26]. In addition, spin polarized electron calculations were considered for all superlattices.…”

Section: Methodsmentioning

confidence: 99%

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study

Iles,

Bezzalla,

Elchikh

2023

Phys. Scr.

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This theoretical study investigated ultrathin [BaFeO3]m/[BaTiO3]n superlattices with varying periodicities m/n from 1 to 4. At structural level, important relaxations occur, resulting in Ti-O, Fe-O, and Ba-O ferroelectric displacements. The Ti-O displacements in our superlattices reached an amplitude of 32.8 % which is larger than its bulk value in BaTiO3 of 0.125 Å. In addition, Fe-O displacements in the range of [0.043, 0.122] Å appeared in the BaFeO3 layers of m/n superlattices. The electronic structure analysis revealed a half-metallic character in all m/n systems. A clear dependence between the minority gap and m/n periodicities was observed in the DOS plots. Two categories of superlattices were distinguished from the electric polarization calculations. The first includes 1/1, 2/3, 3/2, and 4/1 with a polarization comparable to the bulk value of BaTiO3. The second category includes the 2/1, 1/2, 1/3, 3/1, and 1/4 systems with polarization amplitudes of 30% larger than the BaTiO3 bulk value. All m/n superlattices remained ferromagnetic. These findings paved the way to new promising applications of those ultrathin superlattices with tunable electronic properties.

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Section: Methodsmentioning

confidence: 99%

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study

Iles,

Bezzalla,

Elchikh

2023

Phys. Scr.

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On the identification and finite element treatment of macroscopic stress in Kohn–Sham density functional theory

Temizer

2025

Computer Methods in Applied Mechanics and Engineering

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Hellmann-Feynman theorem in non-Hermitian systems

Hajong,

Modak,

Mandal

2024

Phys. Rev. A

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Variationally consistent Hellmann–Feynman forces in the finite element formulation of Kohn–Sham density functional theory

Cited by 3 publications

References 66 publications

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study

On the identification and finite element treatment of macroscopic stress in Kohn–Sham density functional theory

Hellmann-Feynman theorem in non-Hermitian systems

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Variationally consistent Hellmann–Feynman forces in the finite element formulation of Kohn–Sham density functional theory

Cited by 3 publications

References 66 publications

Enhancement of electric polarization in ultrathin half-metallic [BaFeO3]m/[BaTiO3]n superlattices : an ab initio study

Enhancement of electric polarization in ultrathin half-metallic [BaFeO3]m/[BaTiO3]n superlattices : an ab initio study

On the identification and finite element treatment of macroscopic stress in Kohn–Sham density functional theory

Hellmann-Feynman theorem in non-Hermitian systems

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Product

Resources

About

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study

Enhancement of electric polarization in ultrathin half-metallic [BaFeO₃]_m/[BaTiO₃]_n superlattices : an ab initio study