《新型超导材料》

(6) 设计出具有金刚石型主体Se框架的CSeH₆以及拥有立方体H₈单元的C₂TeH₈，均展现出高于液氮沸点的高温超导电性，为未来探索高温超导体多氢化物提供了启示。

High-T_c superconductivity in squeezed cubic CSeH₆ and C₂TeH₈ ternary polyhydrides

Shoutao Zhang*,  Hong Yu, Jiahui Wei, Ting Zhong, Jiance Sun, Qianyi Wang, Lulu Liu, Haiyang Xu, Jiangang Ma, and Hanyu Liu*, 

Phys. Rev. B, 109, 174507 (2024)

亮点报道：https://mp.weixin.qq.com/s/KGQmM6yNwA6afHrAnDIHkg

(5) 理论提出Sc₃P的超导温度超越已有富过渡金属磷化物超导体，为探寻新型优异过渡金属基磷化物超导体提供了一个新平台。

Superconductivity in dense scandium-based phosphides

Kaixuan Zhao, Qianyi Wang, Honggang Li, Bo Gao, Shubo Wei, Li Zhu, Haiyang Xu, Hanyu Liu*, and Shoutao Zhang*, 

Phys. Rev. B, 108, 174513 (2023)

(4) 预言了首个具有边共享排列碳五边形的Na₂C₃以及堪比MgB₂超导电性的高温超导体NaC₂。

Superconductive Sodium Carbides with Pentagon Carbon at High Pressures

Qiuping Yang, Kaixuan Zhao, Hanyu Liu*, and Shoutao Zhang*,

J. Phys. Chem. Lett. 12, 5850−5856 (2021)

该工作被国际化学领域顶级期刊《Nat. Chem》和《J. Am. Chem. Soc》正面引用

(3) 理论设计具有罕见的顶点共享排列磷四面体的立方相YP₂，同时立方相Y₃P显示出优异的超导电性。该研究成果入选“Hot Paper”。

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Kaixuan Zhao^#, Hong Yu^#, Qiuping Yang, Wenjing Li, Fanjunjie Han, Hanyu Liu*, Shoutao Zhang*,

Chem. Eur. J. 27, 17420-17427 (2021) (This article is a Hot Paper)

(2) 首次揭示了压力诱导新型锂/氟金氢三元化合物的稳定性和超导电性。该研究成果入选“2021 PCCP HOT Papers”。

Crystal structures and superconductivity of lithium and fluorine implanted gold hydrides under high pressures

Shoutao Zhang*, Qiuping Yang, Xiao-Hua Zhang, Kaixuan Zhao, Hong Yu, Li Zhu*, and Hanyu Liu*,

Phys. Chem. Chem. Phys., 23, 21544-21553 (2021). (This article is part of the themed collection: 2021 PCCP HOT Articles)

亮点报道：https://mp.weixin.qq.com/s/dbpsIodelFAQa4PnZZBe1Q

(1) 理论发现了常压下首例体相硼同素异形体超导体，填补了常压不存在硼单质超导体的空白。

Superconducting boron allotropes

Shoutao Zhang, Xin Du, Jianyan Lin, Aitor Bergara*, Xin Chen, Xiaobing Liu*, Xiaohua Zhang, and Guochun Yang*, 

Phys. Rev. B 101, 174507 (2020)

《新型超硬材料》

(5) 环境条件下计算揭示了高硬度与超导电性并存的四方相碱金属硼化物LiB₄和NaB₄，这对于理解金属硼化物的力学行为和超导机理具有重要意义。

Hardness and superconductivity in tetragonal LiB₄ and NaB₄

Qianyi Wang, Honggang Li, Jiahui Wei, Ting Zhong, Li Zhu, Xinxin Zhang, Hanyu Liu*, and Shoutao Zhang*, 

J. Chem. Phys., 159, 234707 (2023)

(4) 预言了新型高硬度正交晶体ScB₃和六方晶体ScB₆，为高硬度过渡金属硼化物家族增添了新成员。

Orthorhombic ScB₃ and hexagonal ScB₆ with high hardness

Kaixuan Zhao, Qianyi Wang, Wenjing Li, Qiuping Yang, Hong Yu, Fanjunjie Han, Hanyu Liu*, and Shoutao Zhang*,

Phys. Rev. B, 105, 094104 (2022)

《新型电子化合物材料》

(3) 计算发现了兼具超导和电子化合物行为的反萤石型钙基氢化物Ca₂H，为寻找新型电子化合物超导体氢化物铺平了道路。

Coexistence of superconductivity and electride states in Ca₂H with an antifluorite-type motify under compression

Qianyi Wang,  Shoutao Zhang*, Honggang Li, Hongbo Wang, Guangtao Liu, Jiangang Ma, Haiyang Xu, Hanyu Liu*, and Yanming Ma, 

J. Mater. Chem, A, 11, 21345–21353 (2023)（This article is part of the themed collection:  #MyFirstJMCA）

亮点报道：

1)https://www.lunlunapp.com/newsDetails/c61e5958c20cbb96c069a80052f485c1

2)https://mp.weixin.qq.com/s/QcCSQw98RCgmpdnZwDLzKw

(2) 预言了具有电子化合物行为和高超导转变温度的新型铝硅晶体化合物，扩展了金属硅化物超导家族。

Crystalline aluminum silicides with electride state and superconductivity under high pressure

Qianyi Wang, Kaixuan Zhao, Shubo Wei, Hanyu Liu*, and Shoutao Zhang*,

Mater. Today Phys, 28, 100853 (2022)

(1) 预测的电子化合物超导体Li₆P创造了电子化合物超导电性的新纪录。该研究成果入选PRL期刊“Editors' Suggestion” 。

Predicted Pressure-Induced Superconducting Transition in Electride Li₆P

Ziyuan Zhao^#, Shoutao Zhang^#, Tong Yu, Haiyang Xu, Aitor Bergara*, and Guochun Yang*, 

Phys. Rev. Lett., 122, 097002 (2019) (The article was selected by the editors as an 'Editors' Suggestion' and was promoted and featured as a highlight on the PRL homepage)

该工作被国际物理领域顶级期刊《PRL》、国际顶级综述性期刊《Chem. Rev》和《Phys. Rep》及国际化学领域顶级期刊《JACS》正面引用

《新型高能量密度材料》

(1) 理论首次发现了氖(Ne)和氮(N)可以形成系列聚合氮化合物，其中NeN₂₂兼具稀有的主客体结构和已知爆轰材料TNT 两倍以上的能量密度。

Pressure-Driven Ne-Bearing Polynitrides with Ultrahigh Energy Density

Lulu Liu, Shoutao Zhang*, and Haijun Zhang*,

Chin. Phys. Lett, 39, 056102 (2022) (该文章为热点文章，并入选为封面文章)

亮点报道：

1)https://mp.weixin.qq.com/s?__biz=MzkxMzM3NzY0MA==&mid=2247485598&idx=1&sn=ac9691f6655affa51d508c067cb440ab&source=41#wechat_redirect

2)https://www.cpsjournals.cn/index/news/detail/40401

3)https://www.koushare.com/post/postdetail/6561

(2) 理论提出镧系氮化物体系中首个兼具扶手椅-反扶手椅式氮结构和高能量密度的富氮化合物GdN₆。该研究成果入选“Journal of Materials Chemistry A HOT Papers”。

Pressure-stabilized GdN₆ with an armchair–antiarmchair structure as a high energy density material

Lulu Liu, Dinghui Wang, Shoutao Zhang*, and Haijun Zhang*,

J. Mater. Chem. A, 9, 16751-16758 (2021) (This article is part of the themed collection: Journal of Materials Chemistry A HOT Papers)

《高压诱导元素新氧化态》

(1) 首次确定了金元素中间氧化态(+4)和最高氧化态(+6)，壮大了金元素的氧化态家族。

Gold with +4 and +6 Oxidation States in AuF₄ and AuF₆

Jianyan Lin^#, Shoutao Zhang^#, Wei Guan, Guochun Yang*, and Yanming Ma*, "

J. Am. Chem. Soc., 140, 9545−9550 (2018)

该工作被国际综合性顶级期刊《Nat. Commun》、国际化学领域顶级期刊《JACS》和《Angew》正面引用

《新型二维功能材料》

(1) 理论计算实现单层Mo₂C的高析氢反应活性。该研究成果入选“2020 PCCP HOT Articles”。

Achieving high hydrogen evolution reaction activity of a Mo₂C monolayer

Huan Lou, Tong Yu, Jiani Ma, Shoutao Zhang*, Aitor Bergara*, and Guochun Yang*,

Phys. Chem. Chem. Phys, 22, 26189-26199 (2020) (This article is part of the themed collection: 2020 PCCP HOT Articles)