Stability, elastic and electronic properties of palladium nitride
Stability, elastic and electronic properties of palladium nitride
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DOI：
10.1088/0953-8984/22/1/015404
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发表时间：
2010-01-13
影响因子：
2.7
通讯作者：
Jiang, J. Z.
中科院分区：
文献类型：
--
作者：
Chen, W.;Tse, J. S.;Jiang, J. Z.
采用第一性原理计算方法研究了PdN2在黄铁矿、白铁矿、CoSb 2和STAA四种多晶型结构中的晶体结构、稳定性、弹性常数和电子性质。在零压力下，所有四种多晶型物都是金属的，并且结晶不稳定，但机械稳定。黄铁矿PdN2被认为是能量最低的相。它在环境压力下是金属，但在压力高于18 GPa时变成半导体。PdN_2的声子能带结构计算表明，PdN_2的结构在60 GPa以下是动态稳定的。计算和观察到的拉曼频率之间的良好协议被发现，表明最近在高压下合成的氮化钯很可能具有黄铁矿结构。
The crystal structure, stability, elastic constants and electronic properties of PdN2 for four polymorph structures: pyrite, marcasite, CoSb2 and STAA, have been investigated using first-principles calculations. At zero pressure all four polymorphs are metallic and thermodynamically unstable but mechanically stable. Pyrite PdN2 is found to be the lowest energy phase. It is metallic at ambient pressure but becomes a semiconductor at pressures higher than 18 GPa. The calculated phonon band structures of pyrite PdN2 show the structure is dynamically stable up to 60 GPa. Good agreement between calculated and observed Raman frequencies was found, indicating that the recently synthesized palladium nitride at high pressure is likely to have a pyrite structure.