Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride
- Corresponding author: ZENG Qing-Feng, qfzeng@nwpu.edu.cn
Citation: WEI Xiao-Ting, ZENG Qing-Feng, ZHANG Qi, FENG Qin-Hao. Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride[J]. Chinese Journal of Inorganic Chemistry, ;2018, 34(3): 427-435. doi: 10.11862/CJIC.2018.080
Oganov A R. Modern Methods of Crystal Structure Prediction. Berlin: Wiley-VCH, 2010.
Oganov A R, Lyakhov A O, Valle M. Acc. Chem. Res., 2011, 44(3):227-237
doi: 10.1021/ar1001318
Wang Y C, Lv J, Li Z, et al. Comput. Phys. Commun., 2012, 183(10):2063-2070
doi: 10.1016/j.cpc.2012.05.008
Jain A, Ong S P, Hautier G, et al. APL Mater., 2013, 1(1): 011002
doi: 10.1063/1.4812323
WANG Hong, XIANG Yong, XIANG Xiao-Dong, et al. Science and Technology Review, 2015, 33(10):13-19
YE Shao-Qing, YE Heng-Qiang. Chin. Sci. Bull., 2013, 58(35):3623-3632
Oganov A R, Chen J H, Gatti C, et al. Nature, 2009, 457(7231): 863-867
doi: 10.1038/nature07736
Li Y W, Hao J, Liu H Y, et al. Phys. Rev. Lett., 2015, 115(10):105502
doi: 10.1103/PhysRevLett.115.105502
Zhang M, Liu H Y, Li Q, et al. Phys. Rev. Lett., 2015, 114(1):015502
doi: 10.1103/PhysRevLett.114.015502
Errea I, Calandra M, Pickard C J, et al. Phys. Rev. Lett., 2015, 114(15):157004
doi: 10.1103/PhysRevLett.114.157004
Li R H, Xie Q, Cheng X Y, et al. Phys. Rev. B, 2015, 92(20):205130
doi: 10.1103/PhysRevB.92.205130
Zhang M G, Yan H Y, Wei Q, et al. Comp. Mater. Sci., 2013, 68(2):371-378
Niu H Y, Chen X Q, Ren W J, et al. Phys. Chem. Chem. Phys., 2014, 16(30):15866-15873
doi: 10.1039/C4CP01339E
ZHAO Li-Ka, ZHAO Er-Jun, WU Zhi-Jian. Acta Phys. Sin., 2013, 62(4):383-391
Ma T, Li H, Zheng X, et al. Adv. Mater. , 2017, 29(3): -
TAO Qiang, MA Shuai-Ling, CUI Tian, et al. Acta Phys. Sin., 2017, 66(3):79-93
WU Chuan, WANG Xin, WU Feng, et al. Modern Chemical Industry, 2007, 27(s1):155-158
Rogl P, Potter P E. Calphad, 1988, 12(2):191-204
doi: 10.1016/0364-5916(88)90021-1
ZOU Wu-Zhuang. Zirconium and Hafnium Handbook. Beijing: Chemical Industry Press, 2012.
Xu X W, Fu K, Li L L, et al. Physica B, 2013, 419:105-111
doi: 10.1016/j.physb.2013.03.018
Failamani F, Gschl K, Reisinger G, et al. J. Phase Equilib. Diff., 2015, 36(6):620-631
doi: 10.1007/s11669-015-0418-y
Huang B, Duan Y H, Hu W C, et al. Ceram. Int., 2015, 41(5):6831-6843
doi: 10.1016/j.ceramint.2015.01.132
Kohn W, Sham L J. Phys. Rev., 1965, 140(4A):A1133
doi: 10.1103/PhysRev.140.A1133
Kresse G, Furthmüller J. Phys. Rev. B, 1996, 4(16):11169-11186
Blöchl P E. Phys. Rev. B, 1994, 50(24):17953-17979
doi: 10.1103/PhysRevB.50.17953
Perdew J P, Burke K, Ernzerhof M. Phys. Rev. Lett., 1996, 77(18):3865-3868
doi: 10.1103/PhysRevLett.77.3865
Togo A, Oba F, Tanaka I. Phys. Rev. B, 2008, 78(13):134106
doi: 10.1103/PhysRevB.78.134106
Baroni S, de Gironcoli S, Dal Corso A, et al. Rev. Mod. Phys., 2001, 73(2):515-562
doi: 10.1103/RevModPhys.73.515
Momma K, Izumi F. J. Appl. Crystallogr., 2011, 44(6):1272-1276
doi: 10.1107/S0021889811038970
Born M, Huang K. Dynamical Theory of Crystal Lattices. Oxford: Oxford University Press, 1998.
Voigt W. Lehrburch der Kristallphysik. Germany Leipzig: Teubner, 1928.
Reuss A. Z. Angew. Math. Mech., 1929, 9(1):49-58
doi: 10.1002/(ISSN)1521-4001
Hill R. J. Mech. Phys. Solids, 1963, 11(5):357-372
doi: 10.1016/0022-5096(63)90036-X
Hill R. Proc. Phys. Soc. London, Sect. B, 1952, 65(389):396
Chen X Q, Niu H Y, Li D Z, et al. Intermetallics, 2011, 19(9):1275-1281
doi: 10.1016/j.intermet.2011.03.026
Pugh S F. Philos. Mag., 1954, 45(367):823-843
doi: 10.1080/14786440808520496
Haines J, Leger J M, Bocquillon G. Annu. Rev. Mater. Res., 2001, 31(1):1-23
doi: 10.1146/annurev.matsci.31.1.1
Becke A D, Edgecombe K E. J. Chem. Phys., 1990, 92(9): 5397-5403
doi: 10.1063/1.458517
Silvi B, Savin A. Nature, 1994, 371(6499):683-686
doi: 10.1038/371683a0
Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)2. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
Xiaoning TANG , Junnan LIU , Xingfu YANG , Jie LEI , Qiuyang LUO , Shu XIA , An XUE . Effect of sodium alginate-sodium carboxymethylcellulose gel layer on the stability of Zn anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1452-1460. doi: 10.11862/CJIC.20240191
Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two LnⅢ3 complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
Jiakun BAI , Ting XU , Lu ZHANG , Jiang PENG , Yuqiang LI , Junhui JIA . A red-emitting fluorescent probe with a large Stokes shift for selective detection of hypochlorous acid. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1095-1104. doi: 10.11862/CJIC.20240002
Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
Xinting XIONG , Zhiqiang XIONG , Panlei XIAO , Xuliang NIE , Xiuying SONG , Xiuguang YI . Synthesis, crystal structures, Hirshfeld surface analysis, and antifungal activity of two complexes Na(Ⅰ)/Cd(Ⅱ) assembled by 5-bromo-2-hydroxybenzoic acid ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1661-1670. doi: 10.11862/CJIC.20240145
Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb2 complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag3PO4/C3N5 Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-. doi: 10.3866/PKU.WHXB202310013
Guangming YIN , Huaiyao WANG , Jianhua ZHENG , Xinyue DONG , Jian LI , Yi'nan SUN , Yiming GAO , Bingbing WANG . Preparation and photocatalytic degradation performance of Ag/protonated g-C3N4 nanorod materials. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1491-1500. doi: 10.11862/CJIC.20240086
Jinlong YAN , Weina WU , Yuan WANG . A simple Schiff base probe for the fluorescent turn-on detection of hypochlorite and its biological imaging application. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1653-1660. doi: 10.11862/CJIC.20240154
Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe3O4@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
Qilu DU , Li ZHAO , Peng NIE , Bo XU . Synthesis and characterization of osmium-germyl complexes stabilized by triphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1088-1094. doi: 10.11862/CJIC.20240006
Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
Tiantian MA , Sumei LI , Chengyu ZHANG , Lu XU , Yiyan BAI , Yunlong FU , Wenjuan JI , Haiying YANG . Methyl-functionalized Cd-based metal-organic framework for highly sensitive electrochemical sensing of dopamine. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 725-735. doi: 10.11862/CJIC.20230351
Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu3+ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
(a) P6m2; (b) R3m; (c) Pnma; (d) Cmcm; (e) I41/amd; (f) Fm3m
(a) P6m2, (b) R3m, (c) Pnma, (d) Cmcm, (e) I41/amd, (f) Fm3m; Yellow ball: Hf atom; Green ball: B atom
(a) P6m2, (b) R3m, (c) Pnma, (d) Cmcm, (e) I41/amd, (f) Fm3m
(a) P6m2 phase-(110), (b) R3m phase-(110), (c) Pnma phase-(010), (d) Cmcm phase-(100), (e) I41/amd phase-(010), (f) Fm3m phase-(010); Yellow ball: Hf atom; Green ball: B atom