Interesting Physical Properties of the New Spinel Phase of Si 3 N 4 and C 3 N 4
Interesting Physical Properties of the New Spinel Phase of Si 3 N 4 and C 3 N 4
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DOI：
10.1103/physrevlett.83.5046
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发表时间：
1999-12
影响因子：
8.6
通讯作者：
S. Mo;L. Ouyang;W. Ching;I. Tanaka;Y. Koyama;R. Riedel
中科院分区：
文献类型：
--
作者：
S. Mo;L. Ouyang;W. Ching;I. Tanaka;Y. Koyama;R. Riedel
用第一性原理计算方法研究了新型高压尖晶石相{mathrm{Si}{3}{mathm{N}}{4}和${\mathm{C}}{3}{\mathm{N}}{4}的物理性质。Si在八面体位置的存在和加压下拉长的Si-N键对材料的许多性质都有深远的影响，包括降低压缩系数，减小直接带隙和有效质量，增加静态介电常数，增强共价键。最后，通过计算键序和键数来解释最后一种影响。提出了在较低压力下合成的可能路线和潜在的应用。
The physical properties of the new high-pressure spinel phase of ${\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ and ${\mathrm{C}}_{3}{\mathrm{N}}_{4}$ were studied by first-principles calculations. The presence of Si at the octahedral site and the elongated Si-N bonds under pressure have a profound effect on many properties of ${\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ including lowering the compressibility, decreasing the direct band gap and effective mass, increasing the static dielectric constants, and enhancing covalent bonding. The last effect is explained by calculating the bond order and number of bonds. Possible routes of synthesis at lower pressure and potential applications are suggested.