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Effective magnetic Hamiltonians from first principles

机译:来自第一个原则的有效磁哈密尼亚人

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We construct effective magnetic Hamiltonians by using the first-principles electronic-structure calculations. These Hamiltonians are used to determine the ground state of solids and nanostructures, and, at T > O, using the methods of- statistical mechanics, also their magnetic properties as a function of temperature. The present approach is highly flexible and it makes possible to find magnetic structure of complex systems with the accuracy of ab initio methods. As illustrations we show (i) how the magnetic structure at T = 0 and at T ? 0 can be determined for systems with anisotropic exchange and for systems with several sublattices, (ii) why the magnetic moment in fcc-nickel is unstable upon reversal, and (iii) how to calculate the size of magnetic moment in fcc-Ni at the Curie temperature, which is important for explanation of the spin-disorder resistivity in Ni.
机译:我们通过使用第一原理电子结构计算构建有效的磁汉密尔顿人。这些哈密顿人员用于确定固体和纳米结构的研磨状态,并且在T> O使用统计力学方法,也可以作为温度的函数的磁性。本方法具有高度灵活性,并且可以找到具有AB Initio方法的精度的复杂系统的磁结构。作为图形,我们展示(i)T = 0和T的磁性结构如何? 0可以针对具有各向异性交换的系统和具有多个子图示的系统,(ii)为什么FCC-镍中的磁矩在逆转时不稳定,并且(iii)如何计算FCC-NI中的磁矩大小居里温度,这对于Ni中的旋转紊乱电阻率来说是重要的。

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