TY - JOUR

T1 - Shape of polygonal quantum dots and ground-state instability in the spin polarization

AU - Ishizuki, Masamu

AU - Takemiya, Hannyo

AU - Okunishi, Takuma

AU - Takeda, Kyozaburo

AU - Kusakabe, Kouichi

PY - 2012/4/18

Y1 - 2012/4/18

N2 - We theoretically investigate the ground-state electronic structure and the spin polarization of four electrons confined in two-dimensional (2D) polygonal quantum dots. We employ standard mean-field theory approaches using unrestricted Hartree-Fock (UHF) and density functional theory (DFT) calculations. Resonant UHF configuration interaction (res-UHF CI) calculations were also performed to incorporate the electron correlation more intuitively. Odd polygons (trigons and pentagons) preferentially generate the ground-state triplet as predicted by Hund's rule, whereas even polygons (tetragons, hexagons, and octagons) promote ground-state instability in the spin multiplicity and tend to produce an anti-Hund state of the ground-state singlet with strengthening of the interelectron interaction. The circle, a limited polygon having an infinite number of apexes, divides these odd and even polygons, and the ground-state instability can be well classified by the area of the polygon apexes that protrudes from an equisized circle.

AB - We theoretically investigate the ground-state electronic structure and the spin polarization of four electrons confined in two-dimensional (2D) polygonal quantum dots. We employ standard mean-field theory approaches using unrestricted Hartree-Fock (UHF) and density functional theory (DFT) calculations. Resonant UHF configuration interaction (res-UHF CI) calculations were also performed to incorporate the electron correlation more intuitively. Odd polygons (trigons and pentagons) preferentially generate the ground-state triplet as predicted by Hund's rule, whereas even polygons (tetragons, hexagons, and octagons) promote ground-state instability in the spin multiplicity and tend to produce an anti-Hund state of the ground-state singlet with strengthening of the interelectron interaction. The circle, a limited polygon having an infinite number of apexes, divides these odd and even polygons, and the ground-state instability can be well classified by the area of the polygon apexes that protrudes from an equisized circle.

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U2 - 10.1103/PhysRevB.85.155316

DO - 10.1103/PhysRevB.85.155316

M3 - Article

AN - SCOPUS:84860249084

VL - 85

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 15

M1 - 155316

ER -