First-Principles Studies of the Magnetic Structure and Exchange Interactions of β′-EtnMe4-nZ[Pd(dmit)2]2

被引：0

作者：

Ahmad, Siti Nur Mill ^{[1
]}

Sulaiman, Shukri ^{[1
]}

Ang, Lee Sin ^{[2
]}

Watanabe, Isao ^{[3
]}

机构：

[1] Univ Sains Malaysia, Sch Distance Educ, Computat Chem & Phys Lab, George Town 11800, Malaysia

[2] Univ Teknol MARA, Fac Appl Sci, Perlis Branch, Arau 02600, Perlis, Malaysia

[3] RIKEN, Adv Meson Sci Lab, Wako, Saitama 3510198, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2018年 / 87卷 / 12期

关键词：

ELECTRONIC POPULATION ANALYSIS; MOLECULAR WAVE FUNCTIONS; LCAO; CONDUCTORS; NI; PD; DEPENDENCE; COMPLEXES; OVERLAP; SYSTEMS;

D O I：

10.7566/JPSJ.87.124709

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The broken-symmetry approach within the density functional theory framework was applied to study the electronic and magnetic structure of beta'-Et(n)Me(4-n)Z[Pd(dmit)(2)](2) in the AFM state. The AFM state in various possible spin configurations was found to be lower in energy than the high spin state for all systems studied. The strongest exchange coupling J(ij) was found to be between dimers that are stacked in the same column followed by coupling between dimers in the diagonal direction of adjacent columns in the same plane. These two exchange couplings define the AFM magnetic structure for the systems. The alpha-HOMO of the systems exhibits an antibonding character while the beta-HOMO shows a covalent-like interaction between the monomers.

引用

页数：6

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