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golddoushi avatar golddoushi commented on July 26, 2024

您好，Heisenberg model不一定要设置anisotropy，与研究内容对应即可
对于特定的晶体模型，这些参数可以用DFT计算一系列磁构型的能量得到，例如四态法。

您好，请教一下 对于 Heisenberg model 是不是一定要设 Single-ion anisotropy

对于一个特定的晶体模型怎么得到这个参数呢，通过DFT软件的计算结果能不能求？

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wwjCMP avatar wwjCMP commented on July 26, 2024

感谢您的解答！！关于DFT方法计算这些参数，有相关的参考文献吗？

您好，Heisenberg model不一定要设置anisotropy，与研究内容对应即可
对于特定的晶体模型，这些参数可以用DFT计算一系列磁构型的能量得到，例如四态法。

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golddoushi avatar golddoushi commented on July 26, 2024

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golddoushi avatar golddoushi commented on July 26, 2024

manuscript FeTe2.pdf

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wwjCMP avatar wwjCMP commented on July 26, 2024

您或许可以参考附件中的稿子，最后一部分介绍了DFT获得Heisenberg model中各项参数的办法

好的，感谢您的解答！！

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zc994646659 avatar zc994646659 commented on July 26, 2024

看了下里面获得各项参数的方法，但是具体的话，对于一个晶胞，一个面心立方，vasp是如何计算它有多少个键形成的能量的，最后算出的能量，对应胞里的成键数目该如何去表征，我一直很困扰这个问题，谢谢解答

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