Piezoelectricity of A3BC3D2O14 structure crystals
Piezoelectricity of A3BC3D2O14 structure crystals
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DOI：
10.1063/1.2219123
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发表时间：
2006-07
影响因子：
4
通讯作者：
Jian-jun Chen;Yanqing Zheng;Hai-kuan Kong;Er-wei Shi
中科院分区：
文献类型：
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作者：
Jian-jun Chen;Yanqing Zheng;Hai-kuan Kong;Er-wei Shi
利用第一性原理计算揭示了A3BC3D2O14结构有序晶体压电性的微观起源。计算了Sr3NbGa3Si2O14（SNGS）、Sr3TaGa3Si2O14（STGS）、Ca3NbGa3Si2O14（CNGS）和Ca3TaGa3Si2O14（CTGS）结构的压电常数e11和各原子类型的原子压电贡献，结果表明，A位原子的压电性主要来自其中之一。在CNGS和CTGS中，A位置对总内部压电常数的贡献分别超过69%和81%。
First-principle calculations are performed to reveal the microscopic origin of piezoelectricity of ordered crystals with A3BC3D2O14 structure. The calculated piezoelectric constant e11 and atomistic piezoelectric contribution from every single atom type in a primitive cell of Sr3NbGa3Si2O14 (SNGS), Sr3TaGa3Si2O14 (STGS), Ca3NbGa3Si2O14 (CNGS), and Ca3TaGa3Si2O14 (CTGS) structures showed that the piezoelectricity comes mostly from one of three atoms in A positions. The percentages of the contributions from the A positions to the total internal piezoelectric constant exceed 69% in CNGS and CTGS and 81% in SNGS and STGS, respectively.