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65249166030
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For U=0 we often obtained a qualitatively wrong solution without localized magnetic moments, as well as a unphysically strong sensitivity of the electronic solution to small structural distortions.
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For U=0 we often obtained a qualitatively wrong solution without localized magnetic moments, as well as a unphysically strong sensitivity of the electronic solution to small structural distortions.
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22
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65249154147
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As discussed in Ref., for many boracites the experimentally determined magnetic moments are higher than the spin-only values, which suggest a strong orbital contribution and preclude comparison with our theory.
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As discussed in Ref., for many boracites the experimentally determined magnetic moments are higher than the spin-only values, which suggest a strong orbital contribution and preclude comparison with our theory.
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23
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R. J. Nelmes and W. J. Hay, J. Phys. C 14, 5247 (1981). 10.1088/0022-3719/14/34/007
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Nelmes, R.J.1
Hay, W.J.2
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26
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65249134963
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In the structural relaxations, only the cell volume Vconv and positions of the B(1) [Wyckoff orbit 32e, representative atom at (x,x,x)] and O(1) [Wyckoff orbit 96h, representative atom at (x′, y′, z′)] atoms need to be determined. Our results are the following. For Co-Cl: Vconv =1632, 3, x=0.0799, x′ =0.1800, y′ =0.0168, and z′ =0.0994. For Co-Br: Vconv =1649, 3, x=0.0800, x′ =0.1800, y′ =0.0172, and z′ =0.0992. For Co-I: Vconv =1655, 3, x=0.0796, x′ =0.1796, y′ =0.0168, and z′ =0.0988. In the case of Co-I, our results (with correspond to the 0 K limit) are in reasonable agreement with the room-temperature data of Nelmes, who obtained Vconv =1780, x=0.0797, x′ =0.1803, y′ =0.0196, and z′ =0.0966
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In the structural relaxations, only the cell volume Vconv and positions of the B(1) [Wyckoff orbit 32e, representative atom at (x,x,x)] and O(1) [Wyckoff orbit 96h, representative atom at (x′, y′, z′)] atoms need to be determined. Our results are the following. For Co-Cl: Vconv =1632, 3, x=0.0799, x′ =0.1800, y′ =0.0168, and z′ =0.0994. For Co-Br: Vconv =1649, 3, x=0.0800, x′ =0.1800, y′ =0.0172, and z′ =0.0992. For Co-I: Vconv =1655, 3, x=0.0796, x′ =0.1796, y′ =0.0168, and z′ =0.0988. In the case of Co-I, our results (with correspond to the 0 K limit) are in reasonable agreement with the room-temperature data of Nelmes, who obtained Vconv =1780, x=0.0797, x′ =0.1803, y′ =0.0196, and z′ =0.0966.
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27
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65249148525
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We did not calculate the LO-TO splittings associated to the F2 modes, something that would have been very computationally costly. Thus, all our computed frequencies correspond to transversal modes, which seemed sufficient for this study. Indeed, as it was shown experimentally for the case of Co-Cl, the LO-TO splittings are very small.
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We did not calculate the LO-TO splittings associated to the F2 modes, something that would have been very computationally costly. Thus, all our computed frequencies correspond to transversal modes, which seemed sufficient for this study. Indeed, as it was shown experimentally for the case of Co-Cl, the LO-TO splittings are very small.
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P. Felix, M. Lambert, R. Comes, and H. Schmid, Ferroelectrics 7, 131 (1974). 10.1080/00150197408237972
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Berset, G.1
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Schmid, H.4
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