Exploration of the formation of XLi_3N_2 compounds (X = Sc-Zn) by means of density functional theory

J. F. Herbst; L. G. Hector Jr.

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Exploration of the formation of XLi_3N_2 compounds (X = Sc-Zn) by means of density functional theory

机译：利用密度泛函理论探索XLi_3N_2化合物（X = Sc-Zn）的形成

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Ternary lithium nitrides XLi_3N_2 are known to form for the 3d transition elements X = Sc, Fe. We explore the formation of such compounds for other 3d elements by means of density functional theory using the crystal structures of ScLi_3N_2 and FeLi_3N_2 as templates. Enthalpies of formation, including electronic and phonon contributions, are calculated for the most thermodynamically stable structures. Stability with respect to known binary and ternary compounds is also investigated in order to assess prospects for phase formation. While the X = Ni, Cu, and Zn phases are thermodynamically unstable with respect to metal X, Li_3N, and N_2 gas, and thus unlikely to form, our results suggest that the X = Ti, V, Cr, Mn, and Co compounds merit attempts at synthesis. In the case of FeLi_3N_2, we find an antiferromagnetic configuration lower in energy than the ferromagnetic state previously identified.

机译：已知形成3d过渡元素X ＝ Sc，Fe的三元氮化锂XLi_3N_2。我们以ScLi_3N_2和FeLi_3N_2的晶体结构为模板，通过密度泛函理论探索了其他3d元素的此类化合物的形成。计算出热力学最稳定的结构的焓，包括电子和声子的贡献。为了评估形成相的前景，还研究了相对于已知的二元和三元化合物的稳定性。 X = Ni，Cu和Zn相相对于金属X，Li_3N和N_2气体在热力学上不稳定，因此不太可能形成，我们的结果表明X = Ti，V，Cr，Mn和Co化合物值得尝试进行综合。在FeLi_3N_2的情况下，我们发现反铁磁结构的能量低于先前确定的铁磁状态。

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《Physical review》 |2012年第19期|p.195137.1-195137.7|共7页
作者
J. F. Herbst; L. G. Hector Jr.;
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Chemical Sciences and Materials Systems Laboratory, General Motors R&D Center, Mail Code 480-106-224, 30500 Mound Road Warren, MI 48090-9055, USA;

Chemical Sciences and Materials Systems Laboratory, General Motors R&D Center, Mail Code 480-106-224, 30500 Mound Road Warren, MI 48090-9055, USA;

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electron density of states and band structure of crystalline solids;

机译：态固体的电子密度和能带结构;

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Exploration of the formation of XLi_3N_2 compounds (X = Sc-Zn) by means of density functional theory

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