Calculated magnetic exchange interactions in the quantum spin chain materials K2CuSO4Cl2 and K2CuSO4Br2
被引:12
作者:
Bo, Xiangyan
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机构:Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Bo, Xiangyan
Wang, Di
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机构:
Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R ChinaNanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Wang, Di
[1
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Wan, Bo
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机构:Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Wan, Bo
Wan, X. G.
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机构:Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Wan, X. G.
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[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
Using density functional calculations, we present a comprehensive study of the electronic and magnetic properties of the quantum spin chain materials K2CuSO4Cl2 and K2CuSO4Br2. With the first-principles linear response method, we calculate the magnetic exchange parameters, and the theoretical values are in a quantitatively good agreement with experiments. Depending on the signs and magnitudes of the interchain magnetic exchange interactions, we find that the magnetic order of K2CuSO4Br2 along the b axis is antiferromagnetic, while K2CuSO4Cl2 has strong frustration along the b axis. Based on the obtained magnetic exchange parameters, we successfully reproduce the experimental spin-wave dispersion. We also calculate Dzyaloshinskii-Moriya interactions, which are found to dominate in these compounds compared to the interchain magnetic exchange interactions. Finally, we obtain the phase diagram for these two materials using Monte Carlo simulations. Our results are consistent with previous experiments, giving a complete explanation of the magnetic structure.
机构:
Univ Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USAUniv Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USA
机构:
Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R ChinaNanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Du, Z. Z.
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Liu, H. M.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Liu, H. M.
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Xie, Y. L.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Xie, Y. L.
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Wang, Q. H.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Wang, Q. H.
;
Liu, J. -M.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
机构:
Univ Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USAUniv Calif Santa Barbara, Kavli Inst Theoret Phys, Santa Barbara, CA 93106 USA
机构:
Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R ChinaNanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Du, Z. Z.
;
Liu, H. M.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Liu, H. M.
;
Xie, Y. L.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Xie, Y. L.
;
Wang, Q. H.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China
Wang, Q. H.
;
Liu, J. -M.
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机构:Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China