Main Research Papers


[1] Wang, S., N. Miao, K. Su, V. A. Blatov and J. Wang. Discovery of intrinsic two-dimensional antiferromagnets from transition-metal borides. Nanoscale 13(17): 8254-8263(2021).

[2] Li, K., J. Wang, V. A. Blatov, Y. Gong, N. Umezawa, T. Tada, H. Hosono and A. R. Oganov . Crystal and electronic structure engineering of tin monoxide by external pressure. Journal of Advanced Ceramics 10(3): 565-577(2021).


[1] Miao, N., J. Wang, Y. Gong, J. Wu, H. Niu, S. Wang, K. Li, A. R. Oganov, T. Tada and H. Hosono.  Computational Prediction of Boron-Based MAX Phases and MXene Derivatives. Chemistry of Materials 32(16): 6947-6957(2020).

[2] Niu, H., L. Bonati, P. M. Piaggi and M. Parrinello. Ab initio phase diagram and nucleation of gallium. Nature Communications 11(1): 2654 (2020).

[3] Wang, S., J. Wang and M. Khazaei. Discovery of stable and intrinsic antiferromagnetic iron oxyhalide monolayers. Physical Chemistry Chemical Physics 22(20): 11731-11739 (2020).


[1] Junjie Wang, Tian-nan Ye, Yutong Gong, Jiazhen Wu, Nanxi Miao, Tomofumi Tada, Hideo Hosono, Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB, Nature Communications, 2, 2284 (2019).   MAY 23 2019



[1]魏晓婷, 曾庆丰*, 张琪, & 冯钦颢. 一硼化铪的晶体结构预测与构效关系基因. 无机化学学报, 3, 427-435(2018).

[2]Wang, S.*, An, Y., Xie, C., Zhang, H., & Zeng, Q. First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN. Superlattices and Microstructures, 122, 171-180(2018).

[3]Fan, T.*, Xie, C., Wang, S., Oganov, A. R., & Cheng, L. First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials. RSC Advances, 8(31), 17168-17175(2018).

[4]Yao, X., Xie, C.*, Dong, X., Oganov, A. R., & Zeng, Q.. Novel high-pressure calcium carbonates. Physical Review B, 98(1), 014108(2018).



[1]Yu S., Huang B., Zeng Q., Oganov A. R., Zhang L., Frapper G., J., Emergence of novel polynitrogen molecule-like species, covalent chains and layers in magnesium-nitrogen MgxNy phases under high pressure, Phys. Chem. C, 121, 11037-11046 (2017).

[2]Zeng Q., Yu S., Li D., Oganov A. R. and Frapper G., Emergence of novel hydrogen chlorides under high pressure, Phys. Chem. Chem. Phys., 19, 8236-8242 (2017).

[3] Yu S., Zeng Q., Oganov A. R., Frapper G., Huang B., Niu H., Zhang L., First-principles study of Zr–N crystalline phases: phase stability, electronic a nd mechanical properties, RSC Advances, 7, 4697-4703 (2017).



[1] Yu S., Huang B., Jia X., Oganov A. R., Zeng Q., Zhang L., Frapper G., Exploring the real ground-state structures of molybdenum-nitrogen MoN2 phases, J. Phys. Chem. C, 120, 11060-11067 (2016).

[2]Xie C., Oganov A. R., Dong D., Zeng Q., A first-principles study of the structural and mechanical properties of stable zirconium carbides,Phys. Chem. Chem. Phys., 18, 12299-12306 (2016).



[1]Xie C., Oganov A. R., Dong D., Liu N., Li D., Debela, T.T., Rational design of inorganic dielectric materials with expected permittivity,Sci. Rep., 5, 16769 (2015).

[2]Yu S., Jia X., Frapper G., Li D., Oganov A. R., Zeng Q.F., Zhang L., Pressure-driven formation and stabilization of the superconductive chromium hydrides ,Sci. Rep., 5, 17764 (2015).

[3]Yu, S., Zeng, Q., Oganov, A. R., Frapper, G., and Zhang, L., Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study, Phys. Chem. Chem. Phys., 17, 11763–11769 (2015).

[4]Zeng, Z., Zeng, Q., Liu, N., Oganov, A. R., Zeng, Q., Cui, Y., and Mao, W. L., A new phase of Li15Si4 synthesized under pressure.,Adv. Energy Mater., 1500214 (2015).



[1] Yu, S., Zeng, Q., Oganov, A. R., Hu, C., Frapper, G., and Zhang, L., Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system, AIP Adv., 4 , 107118 (2014).

[2]Zhang, J., Zeng, Q., Oganov, A. R., Dong, D., and Liu, Y., High throughput exploration of ZrxSi1_O-x(2) dielectrics by evolutionary first-principles approaches,  Phys. Lett. A, 378, 3549–3553 (2014).

[3]Xie, C., Zeng, Q., Oganov, A. R., and Dong, D., Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs,Appl. Phys. Lett., 105, 22907 (2014).

[4] Xie C., Zeng Q., Dong D., Gao S, Cai Y., and Oganov A.R., First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,Phys. Lett. A, 378, 1867–1870 (2014).

[5] Zeng Q., Oganov A.R., Lyakhov A.O., Xie C., Zhang X., Zhang J., Zhu Q., Wei B., Grigorenko I., Zhang L. and Cheng L., Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides,Acta Cryst. C, 70, 76-84 (2014).



[1]Zeng Q., Peng J., Oganov A.R., Zhu Q., Xie C., Zhang X., Dong D., Zhang L., Cheng L., Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure,Phys. Rev. B, 88, 214107 (2013).