Carrier doping-induced strong magnetoelastic coupling in 2D lattice

Yan Liang, Xingshuai Lv and Thomas Frauenheim

Nanoscale, 2022, 14, 3261
DOI: 10.1039/D1NR08459C

Two-dimensional ferroelasticity and negative Poisson's ratios in monolayer YbX (X = S, Se, Te)

Qingwen Lan and Changpeng Chen

Phys. Chem. Chem. Phys., 2022, 24, 2203
DOI: 10.1039/D1CP05080J

A multiferroic vanadium phosphide monolayer with ferromagnetic half-metallicity and topological Dirac states

Xiaoyu Xuan, Menghao Wu, Zhuhua Zhang and Wanlin Guo

Nanoscale Horiz., 2022, 7, 192
DOI: 10.1039/D1NH00353D

Stacking engineering in two-dimensional multiferroic CuInP2S6/CrI3 heterostructures

Yue Yang, Ying Zhao, Yan Su, Jijun Zhao and Xue Jiang

Nanoscale, 2025, 17, 16299
DOI: 10.1039/D5NR01155H

Predicting intrinsic antiferromagnetic and ferroelastic MnF4 monolayer with controllable magnetization

Shaowen Xu, Fanhao Jia, Xuli Cheng and Wei Ren

J. Mater. Chem. C, 2021, 9, 17152
DOI: 10.1039/D1TC04705A

A two-dimensional ferroelectric ferromagnetic half semiconductor in a VOF monolayer

Shaowen Xu, Fanhao Jia, Guodong Zhao, Wei Wu and Wei Ren

J. Mater. Chem. C, 2021, 9, 9130
DOI: 10.1039/D1TC02238E

Antiferromagnetic Fe3As nanostructure with a unique planar Fe arrangement

Xu Yan, Fanjunjie Han, Yong Liu and Guochun Yang

J. Mater. Chem. C, 2023, 11, 16766
DOI: 10.1039/D3TC03476C

2D auxetic material with intrinsic ferromagnetism: a copper halide (CuCl2) monolayer

Haifei Qin, Jiao Chen, Bai Sun, Yongliang Tang, Yuxiang Ni, Zhongfang Chen, Hongyan Wang and Yuanzheng Chen

Phys. Chem. Chem. Phys., 2021, 23, 22078
DOI: 10.1039/D1CP02834K

Two-dimensional multiferroics

Yunye Gao, Mingyuan Gao and Yuerui Lu

Nanoscale, 2021, 13, 19324
DOI: 10.1039/D1NR06598J

Direction control of the easy magnetization axis in the magnetic GdN and GdNX (X = F, Cl) monolayers

Lu Chen, Zhihao Gao, Xuhong Li, Zhifen Luo, Ziyu Niu, Tengfei Cao, Junqin Shi and Xiaoli Fan

J. Mater. Chem. C, 2024, 12, 4711
DOI: 10.1039/D3TC04766K

Two-dimensional vanadium tetrafluoride with antiferromagnetic ferroelasticity and bidirectional negative Poisson's ratio

Lei Zhang, Cheng Tang and Aijun Du

J. Mater. Chem. C, 2021, 9, 95
DOI: 10.1039/D0TC04846A

Emergent superconductivity driven by Van Hove singularity in a Janus Mo2PS monolayer

Meng Tang, Wenyuan Zhang, Guochun Yang and Huiqiu Deng

Phys. Chem. Chem. Phys., 2025, 27, 2766
DOI: 10.1039/D4CP04053H

A first-principles theoretical study on two-dimensional MX and MX2 metal halides: bandgap engineering, magnetism, and catalytic descriptors

Yu-Hsiu Lin, Daniel Maldonado-Lopez and Jose L. Mendoza-Cortes

Phys. Chem. Chem. Phys., 2026, 28, 3832
DOI: 10.1039/D5CP03188E

Ferroelastic phase transition-modulated electronic transport and photoelectric properties in monolayer 1T′ ZrCl2

Yuehua Xu, He Sun, Jindian Chen, Qianqian Long and Haowen Xu

Phys. Chem. Chem. Phys., 2025, 27, 1648
DOI: 10.1039/D4CP04315D

Reversible polarization-enabled hydrogen evolution reaction on two-dimensional ferroelectric Cun(CrSe2)n+1 monolayers

Wenyuan Zhang, Jingguo Wang, Qi Wang, Yanling Si and Guochun Yang

Chem. Sci., 2026
DOI: 10.1039/D5SC07802D

Tunable magnetic anisotropy in 2D magnets via molecular adsorption

Cheng Tang, Lei Zhang and Aijun Du

J. Mater. Chem. C, 2020, 8, 14948
DOI: 10.1039/D0TC04049E

Optimizing the energy storage performance of titanium carbonitride MXenes for potassium-ion batteries by modulating nitrogen content

Jingguo Wang, Wenyuan Zhang, Yanling Si and Guochun Yang

J. Mater. Chem. A, 2025, 13, 22031
DOI: 10.1039/D5TA01902H

σ -electron-driven superconductivity in two-dimensional B6S4 stabilized by structural resonance

Wenyuan Zhang, Aitor Bergara, Sheng Wang, Fei Li, Xiaohua Zhang and Guochun Yang

Phys. Rev. B, 2025, 112
DOI: 10.1103/bg8r-llqs

Two-Dimensional Bulk Ferroics

Qian Song and Riccardo Comin

Annual Review of Condensed Matter Physics, 2026, 17, 27
DOI: 10.1146/annurev-conmatphys-060925-103154

DFT study of superlight ambient temperature reversible H2 storage media based on Li decorated on new planar BCN

Liang Zhang, Jie Ren, Yan He and Xihao Chen

Applied Surface Science, 2023, 622, 156947
DOI: 10.1016/j.apsusc.2023.156947

Ferroelastic altermagnetism

Rui Peng, Shibo Fang, Pin Ho, Fanxin Liu, Tong Zhou, Junwei Liu and Yee Sin Ang

npj Quantum Mater., 2025, 11
DOI: 10.1038/s41535-025-00835-7

Computational design of two‐dimensional magnetic materials

Naihua Miao and Zhimei Sun

WIREs Comput Mol Sci, 2022, 12
DOI: 10.1002/wcms.1545

The electronic and mechanical properties of two dimensional multilayered GaN: A first-principles study

Yunzhou Liu, Hualong Wu, Kang Zhang, Qiao Wang, Junhao Peng, Fugen Wu, Chenguang He and Huafeng Dong

Materials Today Communications, 2023, 37, 107425
DOI: 10.1016/j.mtcomm.2023.107425

Ferroic Phases in Two-Dimensional Materials

Ping Man, Lingli Huang, Jiong Zhao and Thuc Hue Ly

Chem. Rev., 2023, 123, 10990
DOI: 10.1021/acs.chemrev.3c00170

Intrinsic Multiferroic in VNI Monolayer

Ying Zhao, Qinxi Liu, Xue Jiang and Jijun Zhao

ACS Appl. Electron. Mater., 2022, 4, 3177
DOI: 10.1021/acsaelm.1c01324

Prediction of Stable Silver Fluorides

Nikita Rybin, Ilya Chepkasov, Dmitry Y. Novoselov, Vladimir I. Anisimov and Artem R. Oganov

J. Phys. Chem. C, 2022, 126, 15057
DOI: 10.1021/acs.jpcc.2c04785

Janus functionalized molybdenene monolayers

Longyuzhi Xu, Arslan Zulfiqar, Muhammad Saqib Arslan, Zhijing Huang, Shuming Zeng and Zonglin Gu

Surfaces and Interfaces, 2025, 72, 107069
DOI: 10.1016/j.surfin.2025.107069

Semiconducting triferroic multiferroics in van der Waals bilayer lattice

Shuyan Chai, Qian Wu, Ting Zhang, Guangping Zhang, Ying Dai, Baibiao Huang and Yandong Ma

Phys. Rev. Applied, 2024, 22
DOI: 10.1103/PhysRevApplied.22.024052

Multiferroicity and giant in-plane negative Poisson’s ratio in wurtzite monolayers

Zhuang Ma, Pu Huang, Jin Li, Peng Zhang, Jiaxin Zheng, Wen Xiong, Fei Wang and Xiuwen Zhang

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00740-8

Silverene: an atomically thin metallene with superior quantum capacitance

Arslan Zulfiqar, Longyuzhi Xu, Muhammad Saqib Arslan, Zhijing Huang, Muhammad Zulfiqar and Zonglin Gu

Surfaces and Interfaces, 2025, 72, 107452
DOI: 10.1016/j.surfin.2025.107452

Theoretical Prediction of Antiferromagnetic Skyrmion Crystal in Janus Monolayer CrSi2N2As2

Kaiying Dou, Wenhui Du, Zhonglin He, Ying Dai, Baibiao Huang and Yandong Ma

ACS Nano, 2023, 17, 1144
DOI: 10.1021/acsnano.2c08544

New Ideas for Understanding the Structure and Magnetism in AgF2: Prediction of Ferroelasticity

Inés Sánchez‐Movellán, Jorge Moreno‐Ceballos, Pablo García‐Fernández, Jose Antonio Aramburu and Miguel Moreno

Chemistry A European J, 2021, 27, 13582
DOI: 10.1002/chem.202101865

Half-Metals and Weyl Nodal Line Semimetals in Two-Dimensional Phthalocyanine-Based Metal Organic Frameworks with Ni–Fe Dual Metals

Yue Wang, Jiawei Jiang and Wenbo Mi

J. Phys. Chem. C, 2022, 126, 9998
DOI: 10.1021/acs.jpcc.2c02738

Theoretical Study of the Magnetic Mechanism of a Pca21 C4N3 Monolayer and the Regulation of Its Magnetism by Gas Adsorption

Dongqiu Zhao, Xiao Tang, Xueying Gao, Wanyan Xing, Shuli Liu, Huabing Yin and Lin Ju

Molecules, 2024, 29, 5194
DOI: 10.3390/molecules29215194

Two-dimensional antiferromagnetic semiconductor T’-MoTeI from first principles

Michang Zhang, Fei Li, Yulu Ren, Tengfei Hu, Wenhui Wan, Yong Liu and Yanfeng Ge

J. Phys.: Condens. Matter, 2022, 34, 415801
DOI: 10.1088/1361-648X/ac838d

Ferroelastically tunable altermagnets

Ning Ding, Haoshen Ye, Shan-Shan Wang and Shuai Dong

Phys. Rev. B, 2025, 112
DOI: 10.1103/m33v-xwn3

Magnons in AgF2, AgCuF4, and AgNiF4

M.A. Prosnikov

Journal of Magnetism and Magnetic Materials, 2022, 557, 169432
DOI: 10.1016/j.jmmm.2022.169432

Intrinsic ferromagnetic triferroicity in bilayer T′-VTe2

Ting Zhang, Xilong Xu, Ying Dai, Baibiao Huang and Yandong Ma

Applied Physics Letters, 2022, 120
DOI: 10.1063/5.0092079

Strain effect on the electronic and optical properties of anisotropic Au2Te monolayer

Lei Gao, Li Jiang, Yufei Xue, Chunhua Zeng and Hua Wang

Chinese Journal of Physics, 2024, 92, 1558
DOI: 10.1016/j.cjph.2024.02.045

Multiferroic ScLaX2 ( X=P , As, and Sb) monolayers: Bidirectional negative Poisson's ratio effects and phase transformations driven by rare-earth (main-group) elements

Xinyu Tian, Xiao Xie, Jia Li, Xiangru Kong, Wei-Jiang Gong, François M. Peeters and Linyang Li

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.084407

Unraveling the relationship between covalent network patterns and intrinsic properties in two-dimensional polymeric C60 monolayer

Longbin Yan, Xigui Yang, Shaobo Cheng and Chongxin Shan

Phys. Rev. Materials, 2025, 9
DOI: 10.1103/PhysRevMaterials.9.064001

Predicting two-dimensional ferroelastic semiconductors LuX (X=N, P, As): negative Poisson’s ratio, high carrier mobility, and strong visible light absorption

Zibo Chen, Fengxian Ma, Zhen Gao and Yalong Jiao

J. Phys. D: Appl. Phys., 2025, 58, 135119
DOI: 10.1088/1361-6463/adb29d

Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

Li-Man Xiao, Huan-Cheng Yang and Zhong-Yi Lu

Chinese Phys. B, 2023, 32, 037501
DOI: 10.1088/1674-1056/aca39f

First-principles study on a Li-decorated two-dimensional g-C6N6 monolayer: A promising ambient temperature reversible H2 storage material

Jiansheng Dong, Jie Ren and Guangzhao Wang

Results in Physics, 2024, 58, 107488
DOI: 10.1016/j.rinp.2024.107488

Iron oxyhalides monolayers with excellent optical anisotropic properties and large anisotropic carrier mobility

Zhefeng Lu, Wei Dai, Xiaowei Gu, Yuming Diao, Dayong Liu, Huailiang Fu, Zhengchao Dong and Chonggui Zhong

Journal of Alloys and Compounds, 2023, 949, 169832
DOI: 10.1016/j.jallcom.2023.169832

Electronic transport characteristics and nanodevice designs for β-HfNCl monolayer

Yi Wu, Yilian Li, Xiaozheng Fan, Yinong Zhou, Chunlan Ma, Shijing Gong, Tianxing Wang, Feng Yang, Ruqian Wu and Yipeng An

Results in Physics, 2024, 57, 107360
DOI: 10.1016/j.rinp.2024.107360

Intrinsic multiferroic MnOF monolayer with room-temperature ferromagnetism

Shaowen Xu, Fanhao Jia, Xing Yu, Shunbo Hu, Heng Gao and Wei Ren

Materials Today Physics, 2022, 27, 100775
DOI: 10.1016/j.mtphys.2022.100775

Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting

Tong Yu, Cong Wang, Xu Yan, Guochun Yang and Udo Schwingenschlögl

J. Phys. Chem. Lett., 2021, 12, 2464
DOI: 10.1021/acs.jpclett.0c03841

Spin-ferroelasticity coupling in nonrelativistic spin-split antiferromagnetic-ferroelastic systems

Fenfen Huang, Shenda He, Ke-Qiu Chen and Li-Ming Tang

Phys. Rev. B, 2026, 113
DOI: 10.1103/t774-62jc

Exploring the applications of Sc X I ( X = S , Se , Te ) monolayers for microelectronic nanodevices and photoelectric sensors

Juncai Chen, Xiaozheng Fan, Jiajun Li, Chunlan Ma, Shijing Gong, Tianxing Wang, Xiao Dong, Guoliang Xu and Yipeng An

Phys. Rev. Applied, 2024, 21
DOI: 10.1103/PhysRevApplied.21.054053

Prediction of a new 2D topological insulator: Pmmn-PtO2

Bingbing Yin, Liqin Yang, Shenda He, Pan Zhou, Jinpeng Zhang, Zhenhua Yang and Yi Yang

Materials Today Communications, 2023, 37, 107484
DOI: 10.1016/j.mtcomm.2023.107484

The structural, electronic, optical and photocatalytic properties of two-dimensional ZrIN monolayer: A first-principles study

Wanli Jia, Wen Yao, Bo Li, Lin Zhang, Li Ma, Ming Xu, Enling Li and Wei Wang

Vacuum, 2024, 230, 113609
DOI: 10.1016/j.vacuum.2024.113609

Multiferroicity in a two-dimensional vanadium dioxide

Gang Xiao and Wen-Zhi Xiao

Physica E: Low-dimensional Systems and Nanostructures, 2025, 165, 116090
DOI: 10.1016/j.physe.2024.116090

Anisotropic Mechanical Properties of Orthorhombic SiP2 Monolayer: A First-Principles Study

Yinlong Hou, Kai Ren, Yu Wei, Dan Yang, Zhen Cui and Ke Wang

Molecules, 2023, 28, 6514
DOI: 10.3390/molecules28186514

Magnetoelastic and Magnetoelectric Coupling in Two-Dimensional Nitride MXenes: A Density Functional Theory Study

Sukhito Teh and Horng-Tay Jeng

Nanomaterials, 2023, 13, 2644
DOI: 10.3390/nano13192644

Insights into the origin of multiferroicity and large in-plane piezoelectricity in AlXY ( X=S,Se ; Y=Cl,Br,I ) monolayers

Nilakantha Tripathy and Abir De Sarkar

Phys. Rev. B, 2024, 109
DOI: 10.1103/PhysRevB.109.125414

Wide Band Gap P3S Monolayer with Anisotropic and Ultrahigh Carrier Mobility

Bo Wang, Meng Tang, Huan Lou, Fei Li, Aitor Bergara and Guochun Yang

J. Phys. Chem. Lett., 2021, 12, 8481
DOI: 10.1021/acs.jpclett.1c02363

High-performance nanodevices based on WGe2N4 monolayer

Jiajun Li, Xiaozheng Fan, Mehrdad Shiri, Kun Wang, Chunlan Ma, Shijing Gong, Chuanxi Zhao, Junshuai Wang, Xiao Dong, Tianxing Wang, Guoliang Xu and Yipeng An

Phys. Rev. Applied, 2026, 25
DOI: 10.1103/74cd-586j

Valley-selective linear dichroism and excitonic effects in Lieb-lattice altermagnets

Haonan Wang, Xilong Xu, Du Li and Li Yang

Phys. Rev. B, 2026, 113
DOI: 10.1103/cqn4-lljy

Novel Janus monolayer 1T'-MoSF features robust stability and superior mechanical flexibility

Zhijing Huang, Longyuzhi Xu, Li Yang, Shuming Zeng, Yusong Tu and Zonglin Gu

Applied Surface Science, 2024, 657, 159772
DOI: 10.1016/j.apsusc.2024.159772

High-temperature superconductivity with nontrivial electronic topology in monolayer h-V2N3

Bo Wang, Liying Wang, Chao Jin and Haili Bai

Phys. Rev. B, 2025, 111
DOI: 10.1103/3lqw-25qy

High-temperature stable and efficient broadband solar absorber based on Si/metal plasmonic structures

Shimin Chen, Ting Zhu, Fangying Juan, Yu Zhu, Jun Xu and Kunji Chen

Solar Energy, 2024, 276, 112664
DOI: 10.1016/j.solener.2024.112664

Emerging Half-Metallic Property in the Kagome Lattice Ti3Te5 Monolayer

Yujie Liu, Yuanyuan Duan, Xiaokang Xu, Ying Han, Yanbiao Wang, Bing Wang, Xiuyun Zhang and Min Zhou

J. Phys. Chem. C, 2024, 128, 18942
DOI: 10.1021/acs.jpcc.4c04698

X-functionalized molybdenene monolayers (X = O, F, Al, Si, Cl)

Longyuzhi Xu, Zhijing Huang, Li Yang, Shuming Zeng and Zonglin Gu

Applied Physics Letters, 2024, 124
DOI: 10.1063/5.0207442

Sliding Ferroelectric Control of Unconventional Magnetism in Stacked Bilayers

Yongqian Zhu, Mingqiang Gu, Yuntian Liu, Xiaobing Chen, Yuhui Li, Shixuan Du and Qihang Liu

Phys. Rev. Lett., 2025, 135
DOI: 10.1103/dmzg-ck2t

Prediction of monolayer FeP4 with intrinsic half-metal ferrimagnetism above room temperature

Fanjunjie Han, Xu Yan, Fei Li, Hong Yu, Wenjing Li, Xin Zhong, Aitor Bergara and Guochun Yang

Phys. Rev. B, 2023, 107
DOI: 10.1103/PhysRevB.107.024414

Two-dimensional monolayer B2P6 with anisotropic elastic properties and carrier mobility

Hui Zhang, Zi-Hao Yue and Fan-Shun Meng

Vacuum, 2022, 195, 110651
DOI: 10.1016/j.vacuum.2021.110651

Magnetic Surface on Nonmagnetic Bulk of Electride Hf2S

Jian-Feng Zhang, Duo Xu, Xiao-Le Qiu, Ning-Ning Zhao, Zhong-Yi Lu and Kai Liu

J. Phys. Chem. C, 2023, 127, 696
DOI: 10.1021/acs.jpcc.2c07271

Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs

Mateusz A. Domański and Wojciech Grochala

Zeitschrift für Naturforschung B, 2021, 76, 751
DOI: 10.1515/znb-2021-0124

Janus Cr2BN Monolayer with Ferroelectricity and Room‐Temperature Ferromagnetism

Xu Yan, Junyuan Wang, Yong Liu and Guochun Yang

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400538

Multiferroicity in two dimensional Co2Cl2 monolayer

Xinlong Yang, Ziyu Hu, Xiaohong Shao and Fawei Zheng

Commun Mater, 2025, 6
DOI: 10.1038/s43246-025-00855-7

Intrinsic ferromagnetism with high Curie temperature and strong anisotropy in a ferroelastic VX monolayer (X=P, As)

Xuli Cheng, Shaowen Xu, Fanhao Jia, Guodong Zhao, Minglang Hu, Wei Wu and Wei Ren

Phys. Rev. B, 2021, 104
DOI: 10.1103/PhysRevB.104.104417

Prediction of the ferroelastic and negative Poisson’s ratio of a two-dimensional α-CaX (X = S, Se) monolayer

Tian Qin, Qingwen Lan and Changpeng Chen

Eur. Phys. J. Plus, 2022, 137
DOI: 10.1140/epjp/s13360-022-03090-y

Antiferromagnetic ferroelastic multiferroics in single-layer VOX (X = Cl, Br) predicted from first-principles

Yangyang Feng, Rui Peng, Ying Dai, Baibiao Huang, Lili Duan and Yandong Ma

Applied Physics Letters, 2021, 119
DOI: 10.1063/5.0071685

Coexistence of Ferromagnetism and Ferroelectricity in Cu-Intercalated Bilayer CrI3

Zhonghua Qian, Yanbiao Wang, Jinlian Lu, Ziyu Wang, Xue Rui, Tianying Zhu, Baopei Hua, Guanjie Gu, Qiyuan Peng and Nini Guo

ACS Omega, 2024, 9, 11478
DOI: 10.1021/acsomega.3c08360