Electronic-structure calculations of praseodymium metal by means of modified density-functional theory
Electronic-structure calculations of praseodymium metal by means of modified density-functional theory
复制标题
修正密度泛函理论计算镨金属的电子结构
DOI：
10.1103/physrevb.56.7143
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发表时间：
1997
影响因子：
3.7
通讯作者：
O. Eriksson
中科院分区：
文献类型：
--
作者：
A. Svane;J. Trygg;B. Johansson;O. Eriksson
给出了元素镨的电子结构计算。几个近似被用来描述Pr f电子。研究发现，无论是使用自相互作用校正（SIC）局域自旋密度（LSD）近似还是使用具有自旋和轨道极化（OP）的广义梯度近似（GGA），低压三价相都能得到很好的描述。在SIC-LSD方法中，Pr f电子被明确地视为具有由f轨道的自相互作用给出的局部化能量的局部化电子。在GGA+OP方案中，f-电子局域化由自旋和轨道极化的开始描述，其能量由自旋矩形成能和与总轨道矩L{sub z}{sup 2}成比例的项描述。高压相是很好地描述与f电子作为带电子处理，在LSD或GGA近似，后者更准确地描述了实验状态方程。从定域到离域行为的转变的计算压力在SIC-LSD近似中为280 kbar，在GGA+OP方法中为156 kbar，两者都与实验观察到的210 kbar的转变压力相媲美。{版权} {美国物理学会}
Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}