On the importance of the interplaquette spin exchanges in Na3RuO4: density functional theory analysis of the spin exchange and magnetic properties.
作者： Fang Wu , Erjun Kan , Myung-Hwan Whangbo
DOI: 10.1021/IC902568V
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摘要: Na(3)RuO(4) contains layers of high-spin Ru(5+) d(3) ions grouped into isolated four-membered plaquettes. To determine the spin-lattice appropriate for Na(3)RuO(4), we evaluated intraplaquette exchanges J(1), J(2), and J(3) as well interplaquette J(4) J(5) by performing mapping analysis based on first-principles density functional theory calculations. In addition, examined how trends in calculated J(1)-J(5) are related to distortions RuO(6) octahedra The is described J(1) J(2) plus J(5), with spin frustration arising from (J(1), J(1)) (J(5), J(4), J(5)) triangles. reflect
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sci-hub.se 参考文章(30)
Hiroya Sakurai, Kazuyoshi Yoshimura, Koji Kosuge, Naohito Tsujii, Hideki Abe, Hideaki Kitazawa, Giyuu Kido, Herwig Michor, Gerfried Hilscher, Antiferromagnetic Order in Bi4Cu3V2O14 with Novel Spin Chain Journal of the Physical Society of Japan. ,vol. 71, pp. 1161- 1165 ,(2002) , 10.1143/JPSJ.71.1161
M.-H. Whangbo, D. Dai, H.-J. Koo, Spin dimer, electronic band structure and classical spin analyses of spin exchange interactions and ordered magnetic structures of magnetic solids Solid State Sciences. ,vol. 7, pp. 827- 852 ,(2005) , 10.1016/J.SOLIDSTATESCIENCES.2005.02.009
Hyun-Joo Koo, Myung-Hwan Whangbo, Determination of the spin-lattice relevant for the quaternary magnetic oxide Bi4Cu3V2O14 on the basis of tight-binding and density functional calculations. Inorganic Chemistry. ,vol. 47, pp. 4779- 4784 ,(2008) , 10.1021/IC800216J
Shahab Derakhshan, Heather L. Cuthbert, John E. Greedan, Badiur Rahaman, Tanusri Saha-Dasgupta, Electronic structures and low-dimensional magnetic properties of the ordered rocksalt oxidesNa3Cu2SbO6andNa2Cu2TeO6 Physical Review B. ,vol. 76, pp. 104403- ,(2007) , 10.1103/PHYSREVB.76.104403
A. W. Garrett, S. E. Nagler, D. A. Tennant, B. C. Sales, T. Barnes, Magnetic Excitations in the S = 1/2 Alternating Chain Compound \(VO\) 2 P 2 O 7 Physical Review Letters. ,vol. 79, pp. 745- 748 ,(1997) , 10.1103/PHYSREVLETT.79.745
J Kang, C Lee, R K Kremer, M-H Whangbo, Consequences of the intrachain dimer–monomer spin frustration and the interchain dimer–monomer spin exchange in the diamond-chain compound azurite Cu3(CO3)2(OH)2 Journal of Physics: Condensed Matter. ,vol. 21, pp. 392201- ,(2009) , 10.1088/0953-8984/21/39/392201
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Roald Hoffmann, An Extended Hückel Theory. I. Hydrocarbons The Journal of Chemical Physics. ,vol. 39, pp. 1397- 1412 ,(1963) , 10.1063/1.1734456
S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Physical Review B. ,vol. 57, pp. 1505- 1509 ,(1998) , 10.1103/PHYSREVB.57.1505
Hyun-Joo Koo, Myung-Hwan Whangbo, Analysis of the Spin Lattice Model for the Spin-Gapped Layered Compounds Na3Cu2SbO6 and Na2Cu2TeO6 on the Basis of Electronic Structure Calculations Inorganic Chemistry. ,vol. 47, pp. 128- 133 ,(2008) , 10.1021/IC701153Z