Total Energy Calculation for Spin-Density-Wave Chromium
Total Energy Calculation for Spin-Density-Wave Chromium
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自旋密度波铬的总能量计算
DOI：
10.1143/jpsj.67.1776
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发表时间：
1998
影响因子：
1.7
通讯作者：
K. Hirai
中科院分区：
文献类型：
--
作者：
K. Hirai
在局域自旋密度泛函理论框架下，用第一原理Korringa-Kohn-Rostoker格林函数方法计算了铬中自旋密度波态的总能量。对实验晶格常数的计算表明，当自旋密度波铬原子的波矢接近观察到的有序波矢时，原子的总能量最低。改变晶格常数的计算表明，自旋密度波态的总能量并不随晶格常数的变化而变得最小，并且可以得出结论，在铬的总能量最小时的理论基态是一个非磁态，尽管处于向自旋密度波态转变的边缘。进一步研究了通常伴随自旋密度波的电荷密度波引起的周期性晶格畸变对总能量的影响。
The total energy of the spin-density-wave state in chromium is calculated by means of the first-principles Korringa-Kohn-Rostoker Green function method within the framework of the local spin density functional formalism. The calculation for the case of the experimental lattice constant shows that the total energy per atom becomes the lowest at a wave vector close to the observed ordering wave vector of spin-density-wave chromium. The calculation with varying the lattice constant shows that the total energy of the spin-density-wave states does not become minimum against the change of the lattice constant, and it may be concluded that the theoretical ground state at the total energy minimum for chromium is a nonmagnetic state, though on the verge of a transition to a spin-density-wave state. The effect of the periodic lattice distortion due to the charge density wave, which usually accompanies the spin density wave, on the total energy is further investigated.