Structural, mechanical, electronic and optical properties of layered ternary nitrides SrZrN 2 and SrHfN 2 : First-principles calculations

Computational Materials Science - Tập 93 - Trang 249-254 - 2014
Hao Tian1, Zheng-Tang Liu2, Qi-Jun Liu2,3, Ning-Chao Zhang2,3, Fu-Sheng Liu2,3
1State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi׳an, Shaanxi 710072, People׳s Republic of China
2School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu, 610031, People’s Republic of China
3Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031, People’s Republic of China

Tài liệu tham khảo

DiSalvo, 1990, Science, 247, 649, 10.1126/science.247.4943.649 Papaconstantopoulos, 1985, Phys. Rev. B, 31, 752, 10.1103/PhysRevB.31.752 Dong, 2013, Coord. Chem. Rev., 257, 1946, 10.1016/j.ccr.2012.12.012 Khazaei, 2013, Adv. Funct. Mater., 23, 2185, 10.1002/adfm.201202502 He, 2014, J. Phys. Chem. C, 118, 8899, 10.1021/jp410716q Friedrich, 2011, Materials, 4, 1648, 10.3390/ma4101648 Wu, 2005, Phys. Rev. B, 71, 214103, 10.1103/PhysRevB.71.214103 Luo, 2010, Trans. Electr. Electron. Mater., 11, 54, 10.4313/TEEM.2010.11.2.054 Farault, 2003, Chem. Mater., 15, 3922, 10.1021/cm034502y Luo, 2008, J. Am. Chem. Soc., 130, 15224, 10.1021/ja803544c Kaur, 2010, Phys. Rev. B, 82, 155125, 10.1103/PhysRevB.82.155125 Gregory, 2001, J. Alloys Compd., 317–318, 237, 10.1016/S0925-8388(00)01340-2 El-Himri, 2004, J. Solid State Chem., 177, 2423, 10.1016/j.jssc.2004.04.010 Fischer, 2008, ACS Nano, 2, 2489, 10.1021/nn800503a Gomathi, 2007, Mater. Res. Bull., 42, 870, 10.1016/j.materresbull.2006.08.021 Subramanya Herle, 1995, J. Alloys Compd., 217, 22, 10.1016/0925-8388(94)01286-Q Bem, 1996, Inorg. Chem., 35, 581, 10.1021/ic9512338 Gregory, 1998, J. Solid State Chem., 137, 62, 10.1006/jssc.1997.7686 Gregory, 1998, Inorg. Chem., 37, 3775, 10.1021/ic971556z Gregory, 1996, Inorg. Chem., 35, 7608, 10.1021/ic9607649 Niewa, 1998, Chem. Mater., 10, 2733, 10.1021/cm980137c Gregory, 1999, J. Chem. Soc., Dalton Trans., 259, 10.1039/a807732k Perdew, 1992, Phys. Rev. B, 46, 6671, 10.1103/PhysRevB.46.6671 Ceperley, 1980, Phys. Rev. Lett., 45, 566, 10.1103/PhysRevLett.45.566 Perdew, 1981, Phys. Rev. B, 23, 5048, 10.1103/PhysRevB.23.5048 Clark, 2005, Z. Kristallogr., 220, 567, 10.1524/zkri.220.5.567.65075 Bylander, 1990, Phys. Rev. B, 41, 7868, 10.1103/PhysRevB.41.7868 Asahi, 1999, Phys. Rev. B, 59, 7486, 10.1103/PhysRevB.59.7486 Clark, 2011, Phys. Status Solidi B, 248, 537, 10.1002/pssb.201046110 Born, 1956 Voigt, 1928 Reuss, 1929, Math. Mech., 9, 49 Hill, 1952, Proc. Phys. Soc. London, 65, 349, 10.1088/0370-1298/65/5/307 Xu, 2006, Appl. Phys. Lett., 89, 151908, 10.1063/1.2360937 Zerr, 2003, Nat. Mater., 2, 185, 10.1038/nmat836 Pugh, 1954, Philos. Mag., 45, 823, 10.1080/14786440808520496 Sanchez-Portal, 1995, Solid State Commun., 95, 685, 10.1016/0038-1098(95)00341-X Mulliken, 1955, J. Chem. Phys., 23, 1833, 10.1063/1.1740588 Segall, 1996, Phys. Rev. B, 54, 16317, 10.1103/PhysRevB.54.16317 Hossain, 2011, Comput. Mater. Sci., 50, 1037, 10.1016/j.commatsci.2010.10.044 Fang, 2003 Zhang, 2005 Okoye, 2003, J. Phys.: Condens. Matter, 15, 5945 Wang, 2012, J. Alloys Compd., 526, 74, 10.1016/j.jallcom.2012.02.118
Thông tin
Thông tin xuất bản

Computational Materials Science

Tập 93

249-254

Thông tin tác giả