Two-Dimensional σ-Hole Systems in Boron Layers: A First-Principles Study on Mg1-xNaxB2 and Mg1-xAlxB2
Two-Dimensional σ-Hole Systems in Boron Layers: A First-Principles Study on Mg1-xNaxB2 and Mg1-xAlxB2
复制标题
硼层中的二维 σ 孔系统：Mg1-xNaxB2 和 Mg1-xAlxB2 的第一性原理研究
DOI：
10.1143/jpsj.70.1206
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发表时间：
2001
影响因子：
1.7
通讯作者：
K. Nakao
中科院分区：
文献类型：
--
作者：
Shugo Suzuki;S. Higai;K. Nakao
通过计算Mg 1-B 2和Mg 1-B 2的电子结构，研究了硼层中的二维σ空穴系统.在Mg 1-xNaxB 2中，σ空穴的浓度近似为（0.8 + 0.8x）× 1022 cm-3，在Na B 2中，σ空穴的最大浓度约为1.6 × 1022 cm-3.而在Mg 1-B 2中，σ空穴的浓度近似为（0.8 - 1.4x）× 1022 cm-3，当x = 0.6时σ空穴消失.这些关系式可用于这些材料中σ-空穴系统的实验研究。
We study two-dimensional σ-hole systems in boron layers by calculating the electronic structures of Mg 1- x Na x B 2 and Mg 1- x Al x B 2 . In Mg 1- x Na x B 2 , it is found that the concentration of σ holes is approximately described by ( 0.8 + 0.8 x ) ×10 22 cm -3 and the largest attainable concentration is about 1.6 ×10 22 cm -3 in NaB 2 . In Mg 1- x Al x B 2 , on the other hand, it is found that the concentration of σ holes is approximately described by ( 0.8 - 1.4 x ) ×10 22 cm -3 and σ holes disappear at x of about 0.6. These relationships can be used for experimental studies on σ-hole systems in these materials.