journal article·2019-11-07Open access

Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions

Hao Yang, Tao Cheng, William A. Goddard, Xiao-Ming Ren

Abstract

Planar bis-1,2-dithiolene complex anions of a transition metal (denoted as [M(dithiolato) 2 ] − and M = Ni, Pd, or Pt ion) favor forming columnar stacks of anions in the crystal that feature S = 1/2 spin-chains, and such a spin-chain compound often undergoes a spin-Peierls-type transition, making this a promising material for conducting and magnetic switching. However, current examples show the transition temperatures are far too low for most applications. We use quantum mechanics to predict that changing the cation arrangement from the boat-type to the chair-type packing configuration in a spin-Peierls-type [Ni(dithiolato) 2 ] − complex will substantially stabilize the antiferromagnetic coupling, dramatically increasing the transition temperature. We estimate that the [Ni(mnt) 2 ]-based complexes (mnt = maleonitriledithiolate) with chair-type packing of cations will lead to critical temperatures of ∼170, ∼252, and ∼310 K for S-, Se-, and Te-based mnt, respectively. We also suggest how to stabilize the chair-type configurations of these systems.
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Research context

OpenAlex topics: Organic and Molecular Conductors Research · Perovskite Materials and Applications · Physics of Superconductivity and Magnetism

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Materials-Oriented Chemical Engineering and College of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211816, People’s Republic of China

Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States

Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Joint International Research Laboratory of Carbon-Based Functional Materials and Devices, Soochow University, Suzhou 215123, People’s Republic of China

College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, People’s Republic of China

Funding

Collaborative Innovation Center of Suzhou Nano Science and Technology · Government of Jiangsu Province · U.S. Department of Energy · China Scholarship Council · National Natural Science Foundation of China · Priority Academic Program Development of Jiangsu Higher Education Institutions

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