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摘要: 应用准确的第一原理方法，对20种二硼化物进行了体积压缩后的电子结构比较研究，总结了二硼化物电子结构随体积的变化规律，为进一步的压力实验研究提供理论参考。Abstract: An accurate first-principle density-functional method was used to calculate the twenty borides after their volume were compressed. The electronic structures were compared to each other and their dependence on cell volumes was made clearly. These results may be helpful to modulate physical properties of the borides under pressure.
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Key words:
- boride /
- density of state /
- band structure /
- high pressure
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