A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring

Tao Yu, Sheng-Cai Zhu and Yanglong Hou

Phys. Chem. Chem. Phys., 2024, 26, 22182
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Porous CY carbon: a new semiconducting phase with an sp1–sp2–sp3 bonding network

Xi Zhu and Min Wang

RSC Adv., 2016, 6, 112035
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Unraveling the structural transition mechanism of room-temperature compressed graphite carbon

Sheng-cai Zhu and Qing-yang Hu

Phys. Chem. Chem. Phys., 2021, 23, 20560
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New carbon allotropes with metallic conducting properties: a first-principles prediction

Xinyu Fan, Jiao Li and Gang Chen

RSC Adv., 2017, 7, 17417
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TE-C36 carbon: a new semiconducting phase with an all-sp3 bonding network

Yanheng Xu, Yihua Lu, Xi Zhu and Min Wang

RSC Adv., 2018, 8, 1846
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Effect of Ti doping on mechanical and optical properties of super-hard I2d-CN2 materials

Ze-Cheng Zhao, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Li-Bo Zhan and You-Gen Yi

RSC Adv., 2017, 7, 37943
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Effect of alloying elements on the ideal strength and charge redistribution of γ′-Ni3Al: a first-principles study of tensile deformation

Minru Wen and Chong-Yu Wang

RSC Adv., 2016, 6, 77489
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A reinvestigation of a superhard phase Cm-carbon

Xiaozhen Li and Mengjiang Xing

Computational Materials Science, 2018, 143, 32
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Supertetrahedraphene: A novel quasi 2D carbon allotrope with controllable thickness and electronic properties

Yuan Yuan, Jiapeng Ma, Si Wu, Jin Yong Lee and Baotao Kang

Chemical Physics, 2021, 548, 111257
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Design of ultra-hard multifunctional transition metal compounds

Bao Kuo, Ma Shuai-Ling, Xu Chun-Hong and Cui Tian

Acta Phys. Sin., 2017, 66, 036104
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Theoretical approach on Hg2+, Pb2+ and Cd2+ ions adsorption via phographene

Zhang Mei, Li Bo, Chen Yanguang, Zhang Jiaojing, Zhang Yanan, Song Hua, Hamed Soleymanabadi and Jianfu Wu

Journal of Industrial and Engineering Chemistry, 2024, 132, 572
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Pressure effect on the mechanical and electronic properties of orthorhombic-C20

Jian-Li Ma, Zhi-Fen Fu, Qun Wei, Peng Liu and Jian-Ping Zhou

Mod. Phys. Lett. B, 2018, 32, 1850380
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Theoretical investigations of group IV alloys in the Lonsdaleite phase

Qingyang Fan, Changchun Chai, Qun Wei, Kaiqiang Wong, Yuqian Liu and Yintang Yang

J Mater Sci, 2018, 53, 2785
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Physical properties of B 4 N 4 -I and B 4 N 4 -II: First-principles study

Zhenyang Ma, Peng Wang, Fang Yan, Chunlei Shi and Yi Tian

Chinese Phys. B, 2019, 28, 036101
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Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

Zhenyang Ma, Zheng Han, Xuhong Liu, Xinhai Yu, Dayun Wang and Yi Tian

Nanomaterials, 2016, 7, 3
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BC2O in C2/m phase: Light element compound with direct band gaps

Mengjiang Xing and Xiaozhen Li

Journal of Solid State Chemistry, 2021, 304, 122590
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Prediction of a novel carbon allotrope from first-principle calculations: A potential superhard material in monoclinic symmetry

Xiaozhen Li and Mengjiang Xing

Materials Chemistry and Physics, 2020, 242, 122480
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Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations

Zhenyang Ma, Xuhong Liu, Xinhai Yu, Chunlei Shi and Dayun Wang

Materials, 2017, 10, 912
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C20−Tcarbon: a novel superhardsp3carbon allotrope with large cavities

Jia-Qi Wang, Chun-Xiang Zhao, Chun-Yao Niu, Qiang Sun and Yu Jia

J. Phys.: Condens. Matter, 2016, 28, 475402
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Novel carbon-rich nitride C3N: A superhard phase in monoclinic symmetry

Xiaozhen Li and Mengjiang Xing

Computational Materials Science, 2019, 158, 170
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Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

Qingyang Fan, Zhongxing Duan, Yanxing Song, Wei Zhang, Qidong Zhang and Sining Yun

Materials, 2019, 12, 3589
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Structural, mechanical, and electronic properties of P21/m-Carbon✰

Jian-Li Ma, Yi-Long Wu, Zhi-Fen Fu, Qun Wei, Hai-Ping Chen, Juan Gao, Jian-Ping Zhou and Peng Liu

Chinese Journal of Physics, 2020, 67, 63
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Orthorhombic carbon oC48: A new superhard carbon allotrope

Qun Wei, Xinchao Yang, Bing Wei, Mingwei Hu, Wen Tong, Ruike Yang, Haiyan Yan, Meiguang Zhang, Xuanmin Zhu and Ronghui Yao

Solid State Communications, 2020, 319, 113994
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Novel BCN2 and CN compounds in C2/m phase: First-principle calculations

Yonghong Liu, Xiaozhen Li, Mengjiang Xing and Jianhui Jin

Journal of Physics and Chemistry of Solids, 2021, 158, 110231
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Five carbon allotropes from Squaroglitter structures

Qingyang Fan, Huiqin Wang, Yanxing Song, Wei Zhang and Sining Yun

Computational Materials Science, 2020, 178, 109634
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Two novel SiC phases: structure, mechanical, and transport properties

Linchun Kong, Changchun Chai, Yanxing Song, Wei Zhang, Zheren Zhang and Yintang Yang

Mater. Res. Express, 2020, 7, 085902
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Physical Properties of C-Si Alloys inC2/mStructure

Qian-Kun Wang, Chang-Chun Chai, Qing-Yang Fan and Yin-Tang Yang

Commun. Theor. Phys., 2017, 68, 259
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AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation

S.H. Zhang and R.F. Zhang

Computer Physics Communications, 2017, 220, 403
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Structural, elastic, and electronic properties of BC12 carbon under pressure

Mengjiang Xing and Xiaozhen Li

Chemical Physics, 2023, 568, 111838
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