室温有机金属亚铁磁体V（TCNE）$_2$的晶体和电子结构。与轨道和自旋哈密顿模型相关的数值DoS和磁性分析
Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE)$_2$. Analysis of numerical DoS and magnetic properties as related to orbital and spin-Hamiltonian models
摘要：
我们提出了一个详细的分析，我们的晶体和电子结构的一般组成V（TCNE）$_{x}$与$% x\approx 2$的室温有机金属亚铁磁体的数值研究的结果。LSDA+ $U$研究的结果表明，实验确定的结构符合磁性测量，因此可以作为整个M（TCNE）$_{2}$系列有机金属磁体的原型结构。的数值研究和磁性实验的结果解释使用模型哈密顿提出这里。这使我们能够获得估计的临界温度在三维和二维制度，并给出一个解释的行为可能同构V（TCNE）$_{2}$和Fe（TCNE）$_{2}$物种的差异。
英文摘要：
We present a detailed analysis of the results of our numerical study of the crystal and electronic structure of the room temperature organometallic ferrimagnet of general composition V(TCNE)$_{x}$ with $% x\approx 2$. The results of the LSDA+$U$ study show that the experimentally determined structure complies with the magnetic measurements and thus can serve as a prototype structure for the entire family of the M(TCNE)$_{2}$ organometallic magnets. The results of the numerical study and of the magnetic experiments are interpreted using model Hamiltonians proposed here. This allowed us to obtain estimates of the critical temperature in three- and two-dimensional regimes and to give an explanation of the differences in behavior of probably isostructural V(TCNE)$_{2}$ and Fe(TCNE)$_{2}$ species.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
