Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications
The present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological–elastic integration of ZrTe<sub>2</sub> and NiTe<sub>2</sub>. The anisotropy of Young’s modulus, Poisson...
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2025-01-01
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| author | Yasaman Fazeli Zahra Nourbakhsh Shahram Yalameha Daryoosh Vashaee |
| author_facet | Yasaman Fazeli Zahra Nourbakhsh Shahram Yalameha Daryoosh Vashaee |
| author_sort | Yasaman Fazeli |
| collection | DOAJ |
| description | The present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological–elastic integration of ZrTe<sub>2</sub> and NiTe<sub>2</sub>. The anisotropy of Young’s modulus, Poisson’s ratio, and shear modulus are analyzed using density functional theory with the TB-mBJ approximation. NiTe<sub>2</sub> has higher mechanical property values and greater anisotropy than ZrTe<sub>2</sub>. Phonon dispersion analysis with SOC effects predicts the dynamic stability of both compounds. Thus, the current research unifies electronic band structure analysis, topological characterization, and elastic property calculation to reveal how these transition metal dichalcogenides are influenced by their structural, electronic, and mechanical properties. The results obtained in this work can be used in the further development of spintronic and nanoelectronic devices. |
| format | Article |
| id | doaj-art-7d1ae878b98b4193b7d95ee525405c75 |
| institution | Kabale University |
| issn | 2079-4991 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj-art-7d1ae878b98b4193b7d95ee525405c752025-01-24T13:44:18ZengMDPI AGNanomaterials2079-49912025-01-0115214810.3390/nano15020148Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale ApplicationsYasaman Fazeli0Zahra Nourbakhsh1Shahram Yalameha2Daryoosh Vashaee3Chemistry & Biochemistry Department, University of Arizona, Tucson, AZ 85721, USAFaculty of Physics, University of Isfahan, Isfahan 81746-73441, IranFaculty of Physics, University of Isfahan, Isfahan 81746-73441, IranDepartment of Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27606, USAThe present work investigates the interfacial and atomic layer-dependent mechanical properties, SOC-entailing phonon band structure, and comprehensive electron-topological–elastic integration of ZrTe<sub>2</sub> and NiTe<sub>2</sub>. The anisotropy of Young’s modulus, Poisson’s ratio, and shear modulus are analyzed using density functional theory with the TB-mBJ approximation. NiTe<sub>2</sub> has higher mechanical property values and greater anisotropy than ZrTe<sub>2</sub>. Phonon dispersion analysis with SOC effects predicts the dynamic stability of both compounds. Thus, the current research unifies electronic band structure analysis, topological characterization, and elastic property calculation to reveal how these transition metal dichalcogenides are influenced by their structural, electronic, and mechanical properties. The results obtained in this work can be used in the further development of spintronic and nanoelectronic devices.https://www.mdpi.com/2079-4991/15/2/148topological semimetalsZrTe<sub>2</sub> and NiTe<sub>2</sub>spintronics and nanoelectronicselastic propertiesdensity functional theory |
| spellingShingle | Yasaman Fazeli Zahra Nourbakhsh Shahram Yalameha Daryoosh Vashaee Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications Nanomaterials topological semimetals ZrTe<sub>2</sub> and NiTe<sub>2</sub> spintronics and nanoelectronics elastic properties density functional theory |
| title | Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications |
| title_full | Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications |
| title_fullStr | Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications |
| title_full_unstemmed | Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications |
| title_short | Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe<sub>2</sub> and NiTe<sub>2</sub>: A Comparative Study for Spintronic and Nanoscale Applications |
| title_sort | anisotropic elasticity spin orbit coupling and topological properties of zrte sub 2 sub and nite sub 2 sub a comparative study for spintronic and nanoscale applications |
| topic | topological semimetals ZrTe<sub>2</sub> and NiTe<sub>2</sub> spintronics and nanoelectronics elastic properties density functional theory |
| url | https://www.mdpi.com/2079-4991/15/2/148 |
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