基于密度泛函第一性原理的GGA方法计算研究了Ta2N3的能带结构、态密度、分态密度和光学性质.计算结果表明,Ta2N3具有明显的金属能带结构特征,且在费米能级附近,Ta的5d态与N的2p态杂化,Ta-N以共价键相互作用.Ta2N3的静态介电常数为77.428,静态的折射率n0为8.88,而介电函数的虚部随能量的增加而减小.Ta2N3多晶体的反射系数在0～1.65eV区域随能量的增加而逐渐减小,在1.65eV附近达极小值,此后随能量的增加而增大,但在15eV时发生陡降.Ta2N3多晶体的吸收系数数量级达105 cm-1,且在高能区对光子的吸收较少,其电子能量损失谱(EELS)的共振峰在15eV处,与此能量时反射系数的陡降相对应.
参考文献
| [1] | Solozhenko V L;Andrauh D;Fiquet G et al.Mechanical properties of cubic BC2 N,a new superhard phase[J].Applied Physics Letters,2001,78:2228. |
| [2] | Zhao Y;He D W;Daemen L L et al.Superhard B-C-N materials synthesized in nanostructured bulks[J].Journal of Materials Research,2002,17:3139. |
| [3] | Zerr A;Miehe G;Serghiou G et al.Synthesis of cubic silicon nitride[J].Nature(London),1999,400:340. |
| [4] | Jiang JZ.;Frost DJ.;Stahl K.;Lindelov H.;Kragh F. .Hardness and thermal stability of cubic silicon nitride[J].Journal of Physics. Condensed Matter,2001(22):L515-L520. |
| [5] | Zerr A;Miehe G;Riedel R .Synthesis of cubic zirconium and hafnium nitride having Th3P4 structure[J].Nature Materials,2003,2:185. |
| [6] | Gregoryanz E;Sanloup C;Somayazulu M et al.Synthesis and characterization of a binary noble metal nitride[J].Nature Materials,2004,3:294. |
| [7] | Crowhurst JC;Goncharov AF;Sadigh B;Evans CL;Morrall PG;Ferreira JL;Nelson AJ .Synthesis and characterization of the nitrides of platinum and iridium.[J].Science,2006(5765):1275-1278. |
| [8] | Zerr A;Miehe G;Li J W et al.High-pressure synthesis of tantalum nitride having orthorhombic U2S3 structure[J].Advanced Functional Materials,2009,19:2282. |
| [9] | Jiang Chap;Lin Zhijun;Zhao Yusheng .Thermodynamic and mechanical stabilities of tantalum nitride[J].Physical Review Letters,2009,103:185501. |
| [10] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [11] | Perdew J P;Zunger A .Self-interaction correction to density-functional approximations for many-electron systems[J].Physical Review B:Condensed Matter,1981,23:5048. |
| [12] | Ceperley D M;Alder B J .Ground state of the electron gas by a stochastic method[J].Physical Review Letters,1980,45:566. |
| [13] | Zhang XY;Chen ZW;Zhang SL;Liu RP;Zong HT;Jing Q;Li G;Ma MZ;Wang WK .Electronic and optical properties of rock-salt aluminum nitride obtained from first principles[J].Journal of Physics. Condensed Matter,2007(42):425231-1-425231-5-0. |
| [14] | Monkhorst H J;Pack J D .Special points for brillouin-zone integrations[J].Physical Review B:Condensed Matter,1976,13:5188. |
| [15] | 毕艳军,郭志友,孙慧卿,林竹,董玉成.Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究[J].物理学报,2008(12):7800-7805. |
| [16] | 张计划,丁建文,卢章辉.Co掺杂MgF2电子结构和光学特性的第一性原理研究[J].物理学报,2009(03):1901-1907. |
| [17] | 彭丽萍,徐凌,尹建武.N掺杂锐钛矿TiO2光学性能的第一性原理研究[J].物理学报,2007(03):1585-1589. |
| [18] | 尚学府,陶向明,陈文斌,陈会贤,王淼,谭明秋.MgB2各向异性光学性质的第一性原理研究[J].物理学报,2008(09):5838-5843. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%