Two-leg spin ladder model for Ag2VOP2O7 from mapping analysis based on first principles density functional calculations |
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| Authors: | Hyun-Joo Koo |
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| Institution: | 1. Institute for Advanced Materials, Jiangsu University, Zhenjiang 212013, PR China;2. Hunan Engineering Laboratory of Power Battery Cathode Materials, Changsha Research Institute of Mining and Metallurgy, Changsha 410012, PR China;3. School of Materials and Chemical Engineering, Zhongyuan University of Technoloy, Zhengzhou 450007, PR China;1. Forschungszentrum Jülich GmbH, Wilhelm-Johnen-Straße, D-52428 Jülich, Germany;2. School of Chemical Engineering, College of Engineering and Physical Sciences, University of Birmingham, Edgbaston B15 2TT, UK;1. CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, No. 96 Jinzhai Road, Hefei, Anhui Province, 230026, PR China;2. Energy Materials Center, Anhui Estone Materials Technology Co. Ltd, No.12 Weigang Road, Bengbu, Anhui Province, 233400, PR China |
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| Abstract: | The magnetic properties of Ag2V OP2O7 were examined by evaluating its spin exchange interactions in terms of spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. Both calculations show that a strong spin exchange interaction occurs through the super-superexchange path J1 with the V…V distance of 5.293 Å. This strong antiferromagnetic interaction forms isolated spin dimer units, which are coupled antiferromagnetically by the spin exchange path J3 to form a two-leg spin ladder that has no spin frustration. The inter–dimer interaction J2 is found to be ferromagnetic, and does not lead to spin frustration. |
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