Pressure-induced evolution of stoichiometries and electronic structures of host–guest Na–B compounds

Zixuan Guo; Xing Li; Aitor Bergara; Shicong Ding; Xiaohua Zhang; Guochun Yang

doi:10.1063/5.0155005

[1] E.Wigner, and E.Wigner, F.Seitz. On the constitution of metallic sodium. Phys. Rev., 43, 804(1933).

[2] B.Rousseau, B.Rousseau, Y.Xie, Y.Ma, A.Bergara and, Y.Xie, B.Rousseau, Y.Xie, Y.Ma, A.Bergara and, Y.Ma, B.Rousseau, Y.Xie, Y.Ma, A.Bergara and, A.Bergara. Exotic high pressure behavior of light alkali metals, lithium and sodium. Eur. Phys. J. B, 81, 1-14(2011).

[3] R. J.Nelmes, J.Nelmes R., I.McMahon M., S.Loveday J., S.Rekhi and, M. I.McMahon, J.Nelmes R., I.McMahon M., S.Loveday J., S.Rekhi and, J. S.Loveday, J.Nelmes R., I.McMahon M., S.Loveday J., S.Rekhi and, S.Rekhi. Structure of Rb-III: Novel modulated stacking structures in alkali metals. Phys. Rev. Lett., 88, 155503(2002).

[4] H.Olijnyk, and H.Olijnyk, W. B.Holzapfel. Phase transitions in K and Rb under pressure. Phys. Lett. A, 99, 381-383(1983).

[5] Y.Ma, Y.Ma, R.Oganov A., Y.Xie and, A. R.Oganov, Y.Ma, R.Oganov A., Y.Xie and, Y.Xie. High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm. Phys. Rev. B, 78, 014102(2008).

[6] G.Fabbris, G.Fabbris, J.Lim, S. L., D.Haskel, J. and, J.Lim, G.Fabbris, J.Lim, S. L., D.Haskel, J. and, L. S. I.Veiga, G.Fabbris, J.Lim, S. L., D.Haskel, J. and, D.Haskel, G.Fabbris, J.Lim, S. L., D.Haskel, J. and, J. S.Schilling. Electronic and structural ground state of heavy alkali metals at high pressure. Phys. Rev. B, 91, 085111(2015).

[8] T.Matsuoka, and T.Matsuoka, K.Shimizu. Direct observation of a pressure-induced metal-to-semiconductor transition in lithium. Nature, 458, 186-189(2009).

[9] M.Marqués, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, M. I.McMahon, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, E.Gregoryanz, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, M.Hanfland, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, C. L.Guillaume, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, C. J.Pickard, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, G. J.Ackland, M.Marqués, I.McMahon M., E.Gregoryanz, M.Hanfland, L.Guillaume C., J.Pickard C., J.Ackland G., R. and, R. J.Nelmes. Crystal structures of dense lithium: A metal-semiconductor-metal transition. Phys. Rev. Lett., 106, 095502(2011).

[10] H.Hosono, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, S.-W.Kim, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, S.Matsuishi, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, S.Tanaka, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, A.Miyake, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, T.Kagayama, H.Hosono, S.-W.Kim, S.Matsuishi, S.Tanaka, A.Miyake, T.Kagayama, K.Shimizu and, K.Shimizu. Superconductivity in room-temperature stable electride and high-pressure phases of alkali metals. Philos. Trans. R. Soc., A, 373, 20140450(2015).

[11] Y.Sun, Y.Sun, L.Zhao, J.Pickard C., J.Hemley R., Y.Zheng, M.Miao and, L.Zhao, Y.Sun, L.Zhao, J.Pickard C., J.Hemley R., Y.Zheng, M.Miao and, C. J.Pickard, Y.Sun, L.Zhao, J.Pickard C., J.Hemley R., Y.Zheng, M.Miao and, R. J.Hemley, Y.Sun, L.Zhao, J.Pickard C., J.Hemley R., Y.Zheng, M.Miao and, Y.Zheng, Y.Sun, L.Zhao, J.Pickard C., J.Hemley R., Y.Zheng, M.Miao and, M.Miao. Chemical interactions that govern the structures of metals. Proc. Natl. Acad. Sci. U. S. A., 120, e2218405120(2023).

[12] Y.Li, Y.Li, Y.Wang, J.Pickard C., J.Needs R., Y.Wang, Y.Ma and, Y.Wang, Y.Li, Y.Wang, J.Pickard C., J.Needs R., Y.Wang, Y.Ma and, C. J.Pickard, Y.Li, Y.Wang, J.Pickard C., J.Needs R., Y.Wang, Y.Ma and, R. J.Needs, Y.Li, Y.Wang, J.Pickard C., J.Needs R., Y.Wang, Y.Ma and, Y.Wang, Y.Li, Y.Wang, J.Pickard C., J.Needs R., Y.Wang, Y.Ma and, Y.Ma. Metallic icosahedron phase of sodium at terapascal pressures. Phys. Rev. Lett., 114, 125501(2015).

[13] P. S.Krstic, S.Krstic P., P.Allain J., J.Dominguez-Gutierrez F., F.Bedoya and, J. P.Allain, S.Krstic P., P.Allain J., J.Dominguez-Gutierrez F., F.Bedoya and, F. J.Dominguez-Gutierrez, S.Krstic P., P.Allain J., J.Dominguez-Gutierrez F., F.Bedoya and, F.Bedoya. Unraveling the surface chemistry processes in lithiated and boronized plasma material interfaces under extreme conditions. Matter Radiat. Extremes, 3, 165-187(2018).

[14] A.Rodriguez-Prieto, A.Rodriguez-Prieto, A.Bergara, M.Silkin V., P. and, A.Bergara, A.Rodriguez-Prieto, A.Bergara, M.Silkin V., P. and, V. M.Silkin, A.Rodriguez-Prieto, A.Bergara, M.Silkin V., P. and, P. M.Echenique. Complexity and Fermi surface deformation in compressed lithium. Phys. Rev. B, 74, 172104(2006).

[15] A.Bergara, A.Bergara, B.Neaton J., N. and, J. B.Neaton, A.Bergara, B.Neaton J., N. and, N. W.Ashcroft. Pairing, π-bonding, and the role of nonlocality in a dense lithium monolayer. Phys. Rev. B, 62, 8494(2000).

[16] A.Rodriguez-Prieto, and A.Rodriguez-Prieto, A.Bergara. Pressure induced complexity in a lithium monolayer: Ab initio calculations. Phys. Rev. B, 72, 125406(2005).

[17] X.Li, X.Li, X.Zhang, A.Bergara, Y.Liu, G.Yang and, X.Zhang, X.Li, X.Zhang, A.Bergara, Y.Liu, G.Yang and, A.Bergara, X.Li, X.Zhang, A.Bergara, Y.Liu, G.Yang and, Y.Liu, X.Li, X.Zhang, A.Bergara, Y.Liu, G.Yang and, G.Yang. Structural and electronic properties of Na-B-H compounds at high pressure. Phys. Rev. B, 106, 174104(2022).

[18] Y.Sun, Y.Sun, J.Lv, Y.Xie, H.Liu, Y.Ma and, J.Lv, Y.Sun, J.Lv, Y.Xie, H.Liu, Y.Ma and, Y.Xie, Y.Sun, J.Lv, Y.Xie, H.Liu, Y.Ma and, H.Liu, Y.Sun, J.Lv, Y.Xie, H.Liu, Y.Ma and, Y.Ma. Route to a superconducting phase above room temperature in electron-doped hydride compounds under high pressure. Phys. Rev. Lett., 123, 097001(2019).

[20] X.Wang, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, Y.Wang, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, J.Wang, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, S.Pan, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, Q.Lu, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, H.-T.Wang, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, D.Xing, X.Wang, Y.Wang, J.Wang, S.Pan, Q.Lu, H.-T.Wang, D.Xing, J.Sun and, J.Sun. Pressure stabilized lithium-aluminum compounds with both superconducting and superionic behaviors. Phys. Rev. Lett., 129, 246403(2022).

[21] P.Baettig, and P.Baettig, E.Zurek. Pressure-stabilized sodium polyhydrides: NaH_n (n > 1). Phys. Rev. Lett., 106, 237002(2011).

[22] H.-K.Mao, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, B.Chen, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, J.Chen, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, K.Li, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, J.-F.Lin, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, W.Yang, H.-K.Mao, B.Chen, J.Chen, K.Li, J.-F.Lin, W.Yang, H.Zheng and, H.Zheng. Recent advances in high-pressure science and technology. Matter Radiat. Extremes, 1, 59-75(2016).

[23] A.Hermann, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, A.Suarez-Alcubilla, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, I. G.Gurtubay, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, L.-M.Yang, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, A.Bergara, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, N. W.Ashcroft, A.Hermann, A.Suarez-Alcubilla, G.Gurtubay I., L.-M.Yang, A.Bergara, W.Ashcroft N., R.Hoffmann and, R.Hoffmann. LiB and its boron-deficient variants under pressure. Phys. Rev. B, 86, 144110(2012).

[24] S.Zhang, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, X.Du, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, J.Lin, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, A.Bergara, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, X.Chen, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, X.Liu, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, X.Zhang, S.Zhang, X.Du, J.Lin, A.Bergara, X.Chen, X.Liu, X.Zhang, G.Yang and, G.Yang. Superconducting boron allotropes. Phys. Rev. B, 101, 174507(2020).

[25] T.Chen, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, Q.Gu, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, Q.Chen, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, X.Wang, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, C. J.Pickard, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, R. J.Needs, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, D.Xing, T.Chen, Q.Gu, Q.Chen, X.Wang, J.Pickard C., J.Needs R., D.Xing, J.Sun and, J.Sun. Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron. Phys. Rev. B, 101, 054518(2020).

[26] P.Zhang, P.Zhang, Y.Tian, Y.Yang, H.Liu, G.Liu and, Y.Tian, P.Zhang, Y.Tian, Y.Yang, H.Liu, G.Liu and, Y.Yang, P.Zhang, Y.Tian, Y.Yang, H.Liu, G.Liu and, H.Liu, P.Zhang, Y.Tian, Y.Yang, H.Liu, G.Liu and, G.Liu. Stable Rb-B compounds under high pressure. Phys. Rev. Res., 5, 013130(2023).

[29] F.Peng, F.Peng, M.Miao, H.Wang, Q.Li, Y.Ma and, M.Miao, F.Peng, M.Miao, H.Wang, Q.Li, Y.Ma and, H.Wang, F.Peng, M.Miao, H.Wang, Q.Li, Y.Ma and, Q.Li, F.Peng, M.Miao, H.Wang, Q.Li, Y.Ma and, Y.Ma. Predicted lithium-boron compounds under high pressure. J. Am. Chem. Soc., 134, 18599-18605(2012).

[31] M.Hara, M.Hara, M.Kitano, H.Hosono and, M.Kitano, M.Hara, M.Kitano, H.Hosono and, H.Hosono. Ru-loaded C12A7:(e⁻) electride as a catalyst for ammonia synthesis. ACS Catal., 7, 2313-2324(2017).

[32] Y.Lu, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, J.Li, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, T.Tada, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, Y.Toda, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, S.Ueda, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, T.Yokoyama, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, M.Kitano, Y.Lu, J.Li, T.Tada, Y.Toda, S.Ueda, T.Yokoyama, M.Kitano, H.Hosono and, H.Hosono. Water durable electride Y₅Si₃: Electronic structure and catalytic activity for ammonia synthesis. J. Am. Chem. Soc., 138, 3970-3973(2016).

[33] Z.Zhao, Z.Zhao, S.Zhang, T.Yu, H.Xu, A.Bergara, G.Yang and, S.Zhang, Z.Zhao, S.Zhang, T.Yu, H.Xu, A.Bergara, G.Yang and, T.Yu, Z.Zhao, S.Zhang, T.Yu, H.Xu, A.Bergara, G.Yang and, H.Xu, Z.Zhao, S.Zhang, T.Yu, H.Xu, A.Bergara, G.Yang and, A.Bergara, Z.Zhao, S.Zhang, T.Yu, H.Xu, A.Bergara, G.Yang and, G.Yang. Predicted pressure-induced superconducting transition in electride Li₆P. Phys. Rev. Lett., 122, 097002(2019).

[35] Z.Wan, Z.Wan, W.Xu, T.Yang, R.Zhang and, W.Xu, Z.Wan, W.Xu, T.Yang, R.Zhang and, T.Yang, Z.Wan, W.Xu, T.Yang, R.Zhang and, R.Zhang. As-Li electrides under high pressure: Superconductivity, plastic, and superionic states. Phys. Rev. B, 106, L060506(2022).

[37] H.-J.Sung, H.-J.Sung, H.Han W., I.-H.Lee, K. and, W. H.Han, H.-J.Sung, H.Han W., I.-H.Lee, K. and, I.-H.Lee, H.-J.Sung, H.Han W., I.-H.Lee, K. and, K. J.Chang. Superconducting open-framework allotrope of silicon at ambient pressure. Phys. Rev. Lett., 120, 157001(2018).

[38] X.Du, X.Du, H.Lou, J.Wang, G.Yang and, H.Lou, X.Du, H.Lou, J.Wang, G.Yang and, J.Wang, X.Du, H.Lou, J.Wang, G.Yang and, G.Yang. Pressure-induced Na–Au compounds with novel structural units and unique charge transfer. Phys. Chem. Chem. Phys., 23, 6455-6461(2021).

[39] Y.Wang, Y.Wang, J.Lv, L.Zhu, Y.Ma and, J.Lv, Y.Wang, J.Lv, L.Zhu, Y.Ma and, L.Zhu, Y.Wang, J.Lv, L.Zhu, Y.Ma and, Y.Ma. Crystal structure prediction via particle-swarm optimization. Phys. Rev. B, 82, 094116(2010).

[40] Y.Wang, Y.Wang, J.Lv, L.Zhu, Y.Ma and, J.Lv, Y.Wang, J.Lv, L.Zhu, Y.Ma and, L.Zhu, Y.Wang, J.Lv, L.Zhu, Y.Ma and, Y.Ma. CALYPSO: A method for crystal structure prediction. Comput. Phys. Commun., 183, 2063-2070(2012).

[41] X.Li, X.Li, X.Zhang, Y.Liu, G.Yang and, X.Zhang, X.Li, X.Zhang, Y.Liu, G.Yang and, Y.Liu, X.Li, X.Zhang, Y.Liu, G.Yang and, G.Yang. Bonding-unsaturation-dependent superconductivity in P-rich sulfides. Matter Radiat. Extremes, 7, 048402(2022).

[43] F.Peng, F.Peng, Y.Sun, J.Pickard C., J.Needs R., Q.Wu, Y.Ma and, Y.Sun, F.Peng, Y.Sun, J.Pickard C., J.Needs R., Q.Wu, Y.Ma and, C. J.Pickard, F.Peng, Y.Sun, J.Pickard C., J.Needs R., Q.Wu, Y.Ma and, R. J.Needs, F.Peng, Y.Sun, J.Pickard C., J.Needs R., Q.Wu, Y.Ma and, Q.Wu, F.Peng, Y.Sun, J.Pickard C., J.Needs R., Q.Wu, Y.Ma and, Y.Ma. Hydrogen clathrate structures in rare earth hydrides at high pressures: Possible route to room-temperature superconductivity. Phys. Rev. Lett., 119, 107001(2017).

[44] H.Liu, H.Liu, I.Naumov I., R.Hoffmann, W.Ashcroft N., R. and, I. I.Naumov, H.Liu, I.Naumov I., R.Hoffmann, W.Ashcroft N., R. and, R.Hoffmann, H.Liu, I.Naumov I., R.Hoffmann, W.Ashcroft N., R. and, N. W.Ashcroft, H.Liu, I.Naumov I., R.Hoffmann, W.Ashcroft N., R. and, R. J.Hemley. Potential high-T_c superconducting lanthanum and yttrium hydrides at high pressure. Proc. Natl. Acad. Sci. U. S. A., 114, 6990-6995(2017).

[45] A. P.Drozdov, P.Drozdov A., I.Eremets M., A.Troyan I., V.Ksenofontov, S. and, M. I.Eremets, P.Drozdov A., I.Eremets M., A.Troyan I., V.Ksenofontov, S. and, I. A.Troyan, P.Drozdov A., I.Eremets M., A.Troyan I., V.Ksenofontov, S. and, V.Ksenofontov, P.Drozdov A., I.Eremets M., A.Troyan I., V.Ksenofontov, S. and, S. I.Shylin. Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system. Nature, 525, 73-76(2015).

[47] M.Somayazulu, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, M.Ahart, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, A. K.Mishra, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, Z. M.Geballe, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, M.Baldini, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, Y.Meng, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, V. V.Struzhkin, M.Somayazulu, M.Ahart, K.Mishra A., M.Geballe Z., M.Baldini, Y.Meng, V.Struzhkin V., R. and, R. J.Hemley. Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures. Phys. Rev. Lett., 122, 027001(2019).

[50] G.Kresse, and G.Kresse, J.Furthmüller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54, 11169(1996).

[51] P. E.Bl?chl. Projector augmented-wave method. Phys. Rev. B, 50, 17953(1994).

[52] J. P.Perdew, P.Perdew J., K.Burke, M.Ernzerhof and, K.Burke, P.Perdew J., K.Burke, M.Ernzerhof and, M.Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 3865(1996).

[53] P.Blaha, P.Blaha, K.Schwarz, P.Sorantin, S. and, K.Schwarz, P.Blaha, K.Schwarz, P.Sorantin, S. and, P.Sorantin, P.Blaha, K.Schwarz, P.Sorantin, S. and, S. B.Trickey. Full-potential, linearized augmented plane wave programs for crystalline systems. Comput. Phys. Commun., 59, 399-415(1990).

[54] H. J.Monkhorst, J.Monkhorst H., J. D.Pack. Special points for Brillouin-zone integrations. Phys. Rev. B, 13, 5188(1976).

[55] A.Togo, A.Togo, F.Oba, I.Tanaka and, F.Oba, A.Togo, F.Oba, I.Tanaka and, I.Tanaka. First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures. Phys. Rev. B, 78, 134106(2008).

[56] S.Baroni, S.Baroni, Gironcoli S.De, Corso A.Dal, P.Giannozzi and, S.De Gironcoli, S.Baroni, Gironcoli S.De, Corso A.Dal, P.Giannozzi and, A.Dal Corso, S.Baroni, Gironcoli S.De, Corso A.Dal, P.Giannozzi and, P.Giannozzi. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys., 73, 515(2001).

[58] D. J.Evans, J.Evans D., B. L.Holian. The Nose–Hoover thermostat. J. Chem. Phys., 83, 4069-4074(1985).

[59] X.Zhong, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, Y.Sun, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, T.Iitaka, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, M.Xu, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, H.Liu, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, R. J.Hemley, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, C.Chen, X.Zhong, Y.Sun, T.Iitaka, M.Xu, H.Liu, J.Hemley R., C.Chen, Y.Ma and, Y.Ma. Prediction of above-room-temperature superconductivity in lanthanide/actinide extreme superhydrides. J. Am. Chem. Soc., 144, 13394-13400(2022).

[62] Q.Zhang, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, C.Zhang, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, Z. D.Hood, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, M.Chi, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, C.Liang, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, N. H.Jalarvo, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, M.Yu, Q.Zhang, C.Zhang, D.Hood Z., M.Chi, C.Liang, H.Jalarvo N., M.Yu, H.Wang and, H.Wang. Abnormally low activation energy in cubic Na₃SbS₄ superionic conductors. Chem. Mater., 32, 2264-2271(2020).

[63] Q.Chen, Q.Chen, H.Jalarvo N., W.Lai and, N. H.Jalarvo, Q.Chen, H.Jalarvo N., W.Lai and, W.Lai. Na ion dynamics in P2-Na_x[Ni_1/3Ti_2/3]O₂: A combination of quasi-elastic neutron scattering and first-principles molecular dynamics study. J. Mater. Chem. A, 8, 25290-25297(2020).

[64] J.Li, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, Y.Geng, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, Z.Xu, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, P.Zhang, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, G.Garbarino, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, M.Miao, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, Q.Hu, J.Li, Y.Geng, Z.Xu, P.Zhang, G.Garbarino, M.Miao, Q.Hu, X.Wang and, X.Wang. Mechanochemistry and the evolution of ionic bonds in dense silver iodide. JACS Au, 3, 402-408(2023).

[65] Y.-H.Yin, and Y.-H.Yin, L.Zhang. The structures and properties of (AgCl)_n (n = 2–13). Comput. Theor. Chem., 1097, 70-78(2016).

[66] R.Paul, R.Paul, X.Hu S., V.Karasiev V., A.Bonev S., D. and, S. X.Hu, R.Paul, X.Hu S., V.Karasiev V., A.Bonev S., D. and, V. V.Karasiev, R.Paul, X.Hu S., V.Karasiev V., A.Bonev S., D. and, S. A.Bonev, R.Paul, X.Hu S., V.Karasiev V., A.Bonev S., D. and, D. N.Polsin. Thermal effects on the electronic properties of sodium electride under high pressures. Phys. Rev. B, 102, 094103(2020).

[68] J.Bardeen, J.Bardeen, N.Cooper L., J. and, L. N.Cooper, J.Bardeen, N.Cooper L., J. and, J. R.Schrieffer. Theory of superconductivity. Phys. Rev., 108, 1175(1957).

[69] J.Kortus, J.Kortus, I.Mazin I., D.Belashchenko K., P.Antropov V., L. and, I. I.Mazin, J.Kortus, I.Mazin I., D.Belashchenko K., P.Antropov V., L. and, K. D.Belashchenko, J.Kortus, I.Mazin I., D.Belashchenko K., P.Antropov V., L. and, V. P.Antropov, J.Kortus, I.Mazin I., D.Belashchenko K., P.Antropov V., L. and, L. L.Boyer. Superconductivity of metallic boron in MgB₂. Phys. Rev. Lett., 86, 4656(2001).

[70] J.Du, J.Du, X.Li, F.Peng and, X.Li, J.Du, X.Li, F.Peng and, F.Peng. Pressure-induced evolution of structures and promising superconductivity of ScB₆. Phys. Chem. Chem. Phys., 24, 10079-10084(2022).

[71] P. B.Allen, B.Allen P., R. C.Dynes. Transition temperature of strong-coupled superconductors reanalyzed. Phys. Rev. B, 12, 905(1975).

[73] M. M.Davari Esfahani, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, Q.Zhu, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, H.Dong, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, A. R.Oganov, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, S.Wang, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, M. S.Rakitin, M.Davari M., Q.Zhu, H.Dong, R.Oganov A., S.Wang, S.Rakitin M., X.-F.Zhou and, X.-F.Zhou. Novel magnesium borides and their superconductivity. Phys. Chem. Chem. Phys., 19, 14486-14494(2017).

[74] Z.Cui, Z.Cui, Q.Yang, X.Qu, X.Zhang, Y.Liu, G.Yang and, Q.Yang, Z.Cui, Q.Yang, X.Qu, X.Zhang, Y.Liu, G.Yang and, X.Qu, Z.Cui, Q.Yang, X.Qu, X.Zhang, Y.Liu, G.Yang and, X.Zhang, Z.Cui, Q.Yang, X.Qu, X.Zhang, Y.Liu, G.Yang and, Y.Liu, Z.Cui, Q.Yang, X.Qu, X.Zhang, Y.Liu, G.Yang and, G.Yang. A superconducting boron allotrope featuring anticlinal pentapyramids. J. Mater. Chem. C, 10, 672-679(2022).