APS -Joint Fall 2017 Meeting of the Texas Section of the APS, Texas Section of the AAPT, and Zone 13 of the Society of Physics Students- Event - Prediction of novel magnetic materials

Saeed Rahmanian koshkaki; Artem Oganov; Saeed Rahmanian koshkaki; Qian Guang-Rui

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APS -Joint Fall 2017 Meeting of the Texas Section of the APS, Texas Section of the AAPT, and Zone 13 of the Society of Physics Students- Event - Prediction of novel magnetic materials

机译：APS-APS得克萨斯分校，AAPT得克萨斯分校和物理学生学会第13区联合2017年秋季会议-事件-新型磁性材料的预测

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Discovery of new magnetic materials is a big challenge to modern material science. In this presentation, we attempt to report our results in the discovery of new hard magnetic materials candidate, with no rare earth elements in their chemical formula. Besides this, we also investigated the effect of electron correlation on the thermodynamic stability of materials by means of DFT calculation. To predict hard magnet, We utilized the stateof art algorithm, USPEX, and then we used the micro-magnet model to compute hard magnetic properties of predicted materials. Searches were performed at zero pressure using GGA and GGA+U (to account for correlation effects). Successfully, we predicted new hard magnet candidates, with a perfect agreement between predicted crystal structure and experimental data, but the magnetic properties yet to be confirmed experimentally.

机译：新磁性材料的发现是现代材料科学的一大挑战。在本演示文稿中，我们尝试报告发现新的硬磁材料候选物的结果，这些化学物质中不含稀土元素。除此之外，我们还通过DFT计算研究了电子相关性对材料热力学稳定性的影响。为了预测硬磁体，我们使用了最新的算法USPEX，然后使用了微磁体模型来计算预测材料的硬磁性能。使用GGA和GGA + U在零压力下进行搜索（以考虑相关效应）。我们成功地预测了新的硬磁体候选物，并在预测的晶体结构和实验数据之间达成了完美的一致性，但磁性尚待实验证实。

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《Bulletin of the American Physical Society》 |2017年第16期|共页
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Saeed Rahmanian koshkaki; Artem Oganov; Saeed Rahmanian koshkaki; Qian Guang-Rui;
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机译：APS-APS得克萨斯分校，AAPT得克萨斯分校和物理学生学会第13区联合2017年秋季会议-事件-新型磁性材料的预测
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APS -Joint Fall 2017 Meeting of the Texas Section of the APS, Texas Section of the AAPT, and Zone 13 of the Society of Physics Students- Event - Prediction of novel magnetic materials

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