Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3
The evolution of the structural and electronic properties of the van der Waals layered ferromagnet CrBr3 across the semiconductor-metal transition was investigated using X-ray powder diffraction and Raman spectroscopy at high pressures up to 38 GPa and by density functional theory (DFT) calculations...
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KeAi Communications Co., Ltd.
2025-08-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772571525000142 |
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| author | D.P. Kozlenko O.N. Lis N.T. Dang S.E. Kichanov E.V. Lukin I.Yu. Zel N.O. Golosova B.N. Savenko T.L. Phan T.K. Dinh T.A. Tran |
| author_facet | D.P. Kozlenko O.N. Lis N.T. Dang S.E. Kichanov E.V. Lukin I.Yu. Zel N.O. Golosova B.N. Savenko T.L. Phan T.K. Dinh T.A. Tran |
| author_sort | D.P. Kozlenko |
| collection | DOAJ |
| description | The evolution of the structural and electronic properties of the van der Waals layered ferromagnet CrBr3 across the semiconductor-metal transition was investigated using X-ray powder diffraction and Raman spectroscopy at high pressures up to 38 GPa and by density functional theory (DFT) calculations at high pressures up to 120 GPa. The pressure behavior of the structural parameters and vibrational modes revealed a crossover from the quasi-two-dimensional system with weakly interacting atomic layers to the three-dimensional-like system with strongly interacting layers at P ≈ 15 GPa. This resulted in a significant modification of the pressure coefficients of the lattice parameters and interlayer distances. DFT calculations using first-principles generalized gradient approximations of the Perdew-Burke-Ernzerhof (PBE) and Perdew–Burke–Ernzerhof-sol (PBEsol) functionals qualitatively reproduced the high pressure effects on the structural and electronic properties of CrBr3, with more accurately results obtained by PBEsol. The relative increase of the binding energy absolute value between the van der Waals layers by 75 times in the pressure range up to 60 GPa was evaluated. Band gap closure associated with the semiconductor–metal transition was found at P = 60 GPa, which is higher than the experimentally determined value. |
| format | Article |
| id | doaj-art-10fa5d41516f4c6fa5d951b45ef882ee |
| institution | Kabale University |
| issn | 2772-5715 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | ChemPhysMater |
| spelling | doaj-art-10fa5d41516f4c6fa5d951b45ef882ee2025-08-20T03:25:29ZengKeAi Communications Co., Ltd.ChemPhysMater2772-57152025-08-014328028810.1016/j.chphma.2025.02.002Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3D.P. Kozlenko0O.N. Lis1N.T. Dang2S.E. Kichanov3E.V. Lukin4I.Yu. Zel5N.O. Golosova6B.N. Savenko7T.L. Phan8T.K. Dinh9T.A. Tran10Frank Laboratory of Neutron Physics, JINR, Dubna 141980, Russia; Corresponding authors.Frank Laboratory of Neutron Physics, JINR, Dubna 141980, Russia; Institute of Physics, Kazan Federal University, Kazan 420008, Russia; Corresponding authors.Institute of Research and Development, Duy Tan University, Danang 550000, Vietnam; Faculty of Environmental and Natural Sciences, Duy Tan University, Danang 550000, Vietnam; Corresponding authors.Frank Laboratory of Neutron Physics, JINR, Dubna 141980, RussiaFrank Laboratory of Neutron Physics, JINR, Dubna 141980, RussiaFrank Laboratory of Neutron Physics, JINR, Dubna 141980, RussiaFrank Laboratory of Neutron Physics, JINR, Dubna 141980, RussiaFrank Laboratory of Neutron Physics, JINR, Dubna 141980, RussiaFaculty of Engineering Physics and Nanotechnology, VNU University of Engineering and Technology, Hanoi 100000, VietnamFaculty of Physics, University of Science and Education, The University of Danang, Danang 550000, VietnamDepartment of Physics, Ho Chi Minh City University of Technology and Education, Ho Chi Minh 700000, VietnamThe evolution of the structural and electronic properties of the van der Waals layered ferromagnet CrBr3 across the semiconductor-metal transition was investigated using X-ray powder diffraction and Raman spectroscopy at high pressures up to 38 GPa and by density functional theory (DFT) calculations at high pressures up to 120 GPa. The pressure behavior of the structural parameters and vibrational modes revealed a crossover from the quasi-two-dimensional system with weakly interacting atomic layers to the three-dimensional-like system with strongly interacting layers at P ≈ 15 GPa. This resulted in a significant modification of the pressure coefficients of the lattice parameters and interlayer distances. DFT calculations using first-principles generalized gradient approximations of the Perdew-Burke-Ernzerhof (PBE) and Perdew–Burke–Ernzerhof-sol (PBEsol) functionals qualitatively reproduced the high pressure effects on the structural and electronic properties of CrBr3, with more accurately results obtained by PBEsol. The relative increase of the binding energy absolute value between the van der Waals layers by 75 times in the pressure range up to 60 GPa was evaluated. Band gap closure associated with the semiconductor–metal transition was found at P = 60 GPa, which is higher than the experimentally determined value.http://www.sciencedirect.com/science/article/pii/S2772571525000142Van der Waals magnetsHigh pressureStructural crossoverMetallizationDFT calculations |
| spellingShingle | D.P. Kozlenko O.N. Lis N.T. Dang S.E. Kichanov E.V. Lukin I.Yu. Zel N.O. Golosova B.N. Savenko T.L. Phan T.K. Dinh T.A. Tran Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 ChemPhysMater Van der Waals magnets High pressure Structural crossover Metallization DFT calculations |
| title | Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 |
| title_full | Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 |
| title_fullStr | Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 |
| title_full_unstemmed | Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 |
| title_short | Pressure induced crossover from 2D-like to 3D structural arrangement in van der Waals magnet CrBr3 |
| title_sort | pressure induced crossover from 2d like to 3d structural arrangement in van der waals magnet crbr3 |
| topic | Van der Waals magnets High pressure Structural crossover Metallization DFT calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2772571525000142 |
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