高压下岩盐矿和单斜结构AgCl的电子行为

王佐成; 车立新; 李岩; 崔田; 张淼; 牛英利; 马琰铭; 邹广田

doi:10.11858/gywlxb.2007.03.001

高压下岩盐矿和单斜结构AgCl的电子行为

doi: 10.11858/gywlxb.2007.03.001

1.
白城师范学院物理系，吉林白城 137000；
2.
吉林大学超硬材料国家重点实验室，吉林长春 130012

详细信息

通讯作者:
马琰铭

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出版历程
- 收稿日期: 2006-11-29
- 修回日期: 2007-01-17
- 发布日期: 2007-09-05

Electronic Behaviors of the Rocksalt and Monoclinic AgCl under Pressure

1.
Physics Department of Baicheng Normal School, Baicheng 137000, China;
2.
National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

More Information

Corresponding author: MA Yan-Ming

摘要

摘要: 利用基于密度泛函理论的赝势平面波方法，计算了AgCl在高压下的结构行为和电子性质，交换关联函数采用广义梯度近似（GGA）。通过比较焓随压力的变化关系，从理论上确定了AgCl从岩盐矿结构相变到单斜结构的转变压强。预测了这两种结构在布里渊区中的价带顶和导带底的位置，结果表明：盐岩矿和单斜结构的AgCl都是具有间接带隙的半导体。还计算了这两种结构的带隙和电子态密度随压强的变化情况，发现在这两种结构相变之前都不会发生金属化转变。电荷转移研究发现，随着压强的增加，Ag原子和Cl原子之间成键的共价性增强，离子性减弱。
- 密度泛函理论 /
- 能带结构 /
- 金属化
Abstract: The structural behavior and the electronic properties of AgCl under pressure are extensively studied by using the pseudopotenial plane-wave method and generalized gradient approximation within density functional theory. The theoretical transition pressure corresponding to the phase transition from rocksalt to monoclinic structure is obtained from the enthalpy calculations. The location of the valence band maximum and the conduction band minimum in the entire Brillouin zone are predicted for both structures. The rocksalt and monoclinic phase of AgCl are both semiconductors with indirect gap and the variations of the band gaps with pressure indicate that they do not become metallization before structural instability. Furthermore, the bonding between Ag and Cl atoms becomes less ionic or more covalent under compression.
- density functional theory /
- energy structure /
- metallization

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参考文献(24)

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