IrB和IrB2力学性质的第一性原理计算

曾小波; 朱晓玲; 李德华; 陈中钧; 艾应伟

doi:10.7498/aps.63.153101

摘要

采用平面波赝势密度泛函理论对0100 GPa静水压下P1 -IrB（空间群Pnma）和P5 -IrB2（空间群Pmmn）结构的平衡态晶格常数、弹性常数等性质进行了研究. 研究结果表明，P1 -IrB不可压缩性随着压强的增加而增强；P5 -IrB2 结构在0100 GPa范围内弹性常数、体弹模量、剪切模量均呈现出有规律的变化，当所加压强为50 GPa时，杨氏模量和在b方向的晶格常数发生异常变化. 对零压下P1 -IrB和P5 -IrB2 的电子结构的研究发现，二者均没有一个明显的带隙，主要原因为Ir原子和B原子间的共价作用. 从P1 -IrB和P5 -IrB2的能带结构和态密度图可以发现这两种结构均有金属性.

关键词:

Abstract

We have employed ab-initio plane-wave pseudopotential density functional theory to calculate the equilibrium lattice parameters, elastic constants, under the hydrostatic pressures from 0 to 100 GPa for P1 -IrB with Pnma space group and P5 -IrB2 with Pmmn structures. Results show that the P1 -IrB structure is stable, and the incompressibility is enhanced with the increase of pressure. And the elastic constants, bulk modulus, shear modulus for P5 -IrB2 structure exhibit the regular changes under the hydrostatic pressures from 0 to 100 GPa. But when the pressure becomes 50 GPa, the Young's modulus and the lattice constant in the direction b for P5 -IrB2 structure will change exceptionally. Results show that both are not of obvious band gaps in P1 -IrB and P5 -IrB2 electronic structures under zero pressure, because of the covalent effect between Ir and B atoms. The analysis of band structure and the figure of density of states for P1 -IrB and P5 -IrB2 indicate that the two kinds of structure have metal properties.

Keywords:

作者及机构信息

1.
四川师范大学物理与电子工程学院, 成都 610066;

2.
成都学院电子信息工程学院, 成都 610106;

3.
电子科技大学物理电子学院, 成都 610054;

4.
四川大学生命科学学院, 成都 610064

基金项目: 国家自然科学基金（批准号：41171175）和四川省高校科研创新团队基金（批准号：12TD008）资助的课题.

Authors and contacts

1.
College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610066, China;

2.
College of Electronic Information Engineering, Chengdu University, Chengdu 610106, China;

3.
School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;

4.
College of Life Science, Sichuan University, Chengdu 610064, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41171175), and the Construction Plan for Scientific Research Innovation Teams of Universities in Sichuan Province (Grant No. 12TD008).

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施引文献

[1]	Teter D M 1998 MRS Bull. 23 22
[2]
[3]	Liu Y L, Kong F J, Yang B W, Jiang G 2007 Atca Phys. Sin. 56 5413 (in Chinese) [刘以良, 孔凡杰, 杨缤维, 蒋刚 2007 56 5413]
[4]
[5]	Cohen M L 1985 Phys. Rev. B 32 7988
[6]
[7]	Solozhenko V L, Dubrovinskaia N A, Dubrovinsky L S 2004 Appl. Phys. Lett. 85 1508
[8]	Song H, Zhang Y, Chen C F 2005 Physics 34 414 (in Chinese) [孙弘, 张翼, 陈长风 2005 物理 34 414]
[9]
[10]	Jiang Y L, Zhang B, Pan H 2006 Jiangsu Build. Mater. 1 35 (in Chinese) [姜亚林, 张斌, 潘虎 2006 江苏建材 1 35]
[11]
[12]	Tian Y J, Xu B, Zhao Z S 2012 Int. J. Refract. Met. Hard Mater. 3 93
[13]
[14]	Li Q, Wang H, Ma Y M 2009 J. Superhard Mater. 32 192
[15]
[16]
[17]	Sproul W D 1996 Science 273 889
[18]
[19]	Zhao Y, He D W, Daemen L L, Shen T D, Schwarz R B, Zhu Y, Bish D L, Huang J, Zhang J, Shen G, Qian J, Zerda T W 2002 J. Mater. Res. 17 3139
[20]	Solozhenko V L, Kurakevych O O, Andrault D, Godec Y L, Mezouar M 2009 Phys. Rev. Lett. 102 015506
[21]
[22]
[23]	Solozhenko V L, Andrault D, Fiquet G, Mezouar M, David C R 2001 Appl. Phys. Lett. 78 1385
[24]	Li Q, Wang M, Artem R O, Cui T, Ma Y M 2009 J. Appl. Phys. 105 053514
[25]
[26]
[27]	Li Q, Wang H, Tian Y J, Xia Y, Cui T 2010 J. Appl. Phys. 108 023507
[28]	Li D H, Su W J, Zhu X L 2012 Acta Phys. Sin. 61 023103 (in Chinese) [李德华, 苏文晋, 朱晓玲 2012 61 023103]
[29]
[30]
[31]	Zhu X L, Li D H, Cheng X L 2008 Solid State Commun. 147 301
[32]	Yao Y S, John S T, Dennis D, Klug 2009 Phys. Rev. B 80 094106
[33]
[34]
[35]	Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201 (in Chinese) [赵立凯, 赵二俊, 武志坚 2013 62 046201]
[36]	Zhang X H, Gregory E H, William G, Fahrenholtz 2008 Mater. Lett. 62 4251
[37]
[38]	Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620
[39]
[40]	Rau J V, Latini A 2009 Chem. Mater. 21 1407
[41]
[42]	Alessandro L, Julietta V Rau, Roberto T, Amanda G, Valerio R A 2010 ACS Appl. Mater. Interfaces 2 581
[43]
[44]	Zhao W J, Wang Y X J 2009 Solid State Chem. 182 2880
[45]
[46]
[47]	Wang Y, Chen W, Chen X, Liu X H, Dingc Z H 2012 Alloys and Compounds 538 115
[48]	Wang D Y, Wang B, Wang Y X 2012 J. Phys. Chem. C 116 21961
[49]
[50]	Wang Y C, Lv J, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116
[51]
[52]
[53]	Gui L J, Liu Y L, Wang W T, Zhang Y, Lv G H, Yao J E 2013 Chin. Phys. B 22 106109
[54]	Yang C Y, Zhang R 2014 Chin. Phys. B 23 026301
[55]
[56]	Zhang L, Ji G F, Zhao F, Gong Z Z 2011 Chin. Phys. B 20 047102
[57]
[58]
[59]	Biermann S, Aryasetiawan F, Georges A 2003 Phys. Rev. Lett. 90 086402
[60]	Xu G L, Zhu Z H 2008 J. Sichuan Normal University (Natural Science) 31 325 (in Chinese) [徐国亮, 朱正和 2008 四川师范大学学报 31 325]
[61]
[62]	Tian M F, Deng X Y, Fang Z, Dai X 2011 Phys. Rev. B 84 205124
[63]
[64]
[65]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, ClarkS J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[66]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 45 566
[67]
[68]
[69]	Ceperley D M, Alder B J 1980 Phys. Rev. B 45 566
[70]	Perdew J P, Burke K, Zunger A 1981 Phys. Rev. B. 23 5048
[71]
[72]
[73]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[74]
[75]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 13 5188
[76]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[77]
[78]
[79]	Peng F, Chen D, Yang X D 2009 Solid State Commun. 149 2135
[80]
[81]	Wang D Y 2013 M. S. Thesis (Kaifeng:Henan University) (in Chinese) [王德玉2013硕士学位论文(开封: 河南大学)]
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