Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I)
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Crystal Structure of Cu2OCl2
3.2. Geometry Optimization
3.3. Electronic Properties
3.4. Magnetic Exchange Interactions
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Cu2OCl2 (Exp.) | Cu2OCl2 | Cu2OBr2 | Cu2OI2 | |
---|---|---|---|---|
a (Å) | 7.4477 | 7.4675 (+0.3) | 7.7203 | 8.1680 |
b (Å) | 9.5989 | 9.6448 (+0.5) | 9.9962 | 10.5578 |
c (Å) | 9.6888 | 9.7337 (+0.5) | 9.7661 | 10.1226 |
V () | 692.65 | 701.05 (+1.2) | 753.69 | 872.93 |
0.3241 | 0.3237 (−0.1) | 0.3138 | 0.3104 | |
Cu-O (Å) | 1.943 | 1.951 (+0.4) | 1.996 | 2.094 |
Cu-X (Å) | 2.283 | 2.295 (+0.5) | 2.408 | 2.543 |
Cu-X (Å) | 3.123 | 3.132 (+0.3) | 3.214 | 3.391 |
Cu-O-Cu () | 102.86 | 102.82 (0.0) | 104.58 | 105.65 |
Cu-X-Cu () | 83.42 | 83.25 (−0.2) | 81.93 | 82.01 |
hinge angle () | 63.20 | 63.13 (−0.1) | 62.42 | 62.10 |
Cu2OCl2 | Cu-Cu (Å) | 3.049 | 3.067 | 3.426 | 6.099 |
(3.037) | (3.055) | (3.410) | (6.075) | ||
Cu-O-Cu () | 102.82 | 103.65 | 122.82 | - | |
(102.86) | (103.70) | (122.72) | - | ||
Cu2OBr2 | Cu-Cu (Å) | 3.158 | 3.112 | 3.494 | 6.315 |
Cu-O-Cu () | 104.58 | 102.47 | 122.16 | - | |
Cu2OI2 | Cu-Cu (Å) | 3.337 | 3.252 | 3.657 | 6.674 |
Cu-O-Cu () | 105.65 | 101.87 | 121.64 | - |
Cu2OCl2 | This work | −14.0 | −2.2 | 19.1 | 8.7 |
Theo. [15] | −15.5 | 19.0 1 | 8.6 | ||
Exp. [8] | 9.7 2 | 9.3 2 | - | ||
Cu2OBr2 | This work | −13.1 | 1.9 | 25.2 | 9.2 |
Cu2OI2 | This work | −8.1 | 24.2 | 41.0 | 15.1 |
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Lafargue-Dit-Hauret, W.; Rocquefelte, X. Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I). Computation 2022, 10, 73. https://doi.org/10.3390/computation10050073
Lafargue-Dit-Hauret W, Rocquefelte X. Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I). Computation. 2022; 10(5):73. https://doi.org/10.3390/computation10050073
Chicago/Turabian StyleLafargue-Dit-Hauret, William, and Xavier Rocquefelte. 2022. "Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I)" Computation 10, no. 5: 73. https://doi.org/10.3390/computation10050073