Electron-hole and plasmon excitations in 3d transition metals: Ab initio calculations and inelastic x-ray scattering measurements
Electron-hole and plasmon excitations in 3d transition metals: Ab initio calculations and inelastic x-ray scattering measurements
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3d 过渡金属中的电子空穴和等离激元激发：从头计算和非弹性 X 射线散射测量
DOI：
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发表时间：
2005
期刊：
影响因子：
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通讯作者：
K. Finkelstein
中科院分区：
文献类型：
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作者：
I.G.Gurtubay;J.M.Pitarke;W. Ku;A.G.Eguiluz;B.C.Larson;J.Tischler;P.Zschack;K. Finkelstein
我们报告了广泛的全电子含时密度泛函计算和非共振非弹性x射线散射测量的动态结构因子的$3d$过渡金属。对于小的波矢量，观察到的等离子体激元峰，这是很好地描述了我们的计算。在大波矢，理论和实验表现出特征的低能量电子空穴激发的$d$字符与存在的$d$带低于和高于费米能级。我们的计算，这已经进行了随机相位和绝热局部密度近似，被发现是在显着的协议与测得的动态结构因子的Sc和Cr的能量低于半核起始能量（$M$边缘）这些材料。
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of $3d$ transition metals. For small wave vectors, a plasmon peak is observed which is well described by our calculations. At large wave vectors, both theory and experiment exhibit characteristic low-energy electron-hole excitations of $d$ character which correlate with the presence of $d$ bands below and above the Fermi level. Our calculations, which have been carried out in the random-phase and adiabatic local-density approximations, are found to be in remarkable agreement with the measured dynamical structure factors of Sc and Cr at energies below the semicore onset energy ($M$ edge) of these materials.