Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In)
This research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with the generic formula Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, and In), using density functional theory calculations. The generalized grad...
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2025-03-01
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| author | Nurgul S. Soltanbek Nurpeiis A. Merali Nursultan E. Sagatov Fatima U. Abuova Edgars Elsts Aisulu U. Abuova Vladimir V. Khovaylo Talgat M. Inerbaev Marina Konuhova Anatoli I. Popov |
| author_facet | Nurgul S. Soltanbek Nurpeiis A. Merali Nursultan E. Sagatov Fatima U. Abuova Edgars Elsts Aisulu U. Abuova Vladimir V. Khovaylo Talgat M. Inerbaev Marina Konuhova Anatoli I. Popov |
| author_sort | Nurgul S. Soltanbek |
| collection | DOAJ |
| description | This research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with the generic formula Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, and In), using density functional theory calculations. The generalized gradient approximation within the PBE functional was employed for structural relaxation and for calculations of vibrational and mechanical properties and thermal conductivity, while the hybrid HSE06 functional was employed for calculations of the electronic properties. Our results demonstrate that these compounds are energetically favorable and dynamically and mechanically stable. Our electronic structure calculations revealed that the Ti<sub>2</sub>Pt<sub>2</sub>AlSb double half Heusler compound is a non-magnetic semiconductor with an indirect band gap of 1.49 eV, while Ti<sub>2</sub>Pt<sub>2</sub>GaSb and Ti<sub>2</sub>Pt<sub>2</sub>InSb are non-magnetic semiconductors with direct band gaps of 1.40 eV. Further analysis, including phonon dispersion curves, the electron localization function (ELF), and Bader charge analysis, provided insights into the bonding character and vibrational properties of these materials. These findings suggest that double half Heusler compounds are promising candidates for thermoelectric device applications and energy-conversion devices, due to their favorable properties. |
| format | Article |
| id | doaj-art-5db5b26c6b2142f0a41c2ec88fc97b24 |
| institution | Kabale University |
| issn | 2075-4701 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj-art-5db5b26c6b2142f0a41c2ec88fc97b242025-08-20T03:43:20ZengMDPI AGMetals2075-47012025-03-0115332910.3390/met15030329Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In)Nurgul S. Soltanbek0Nurpeiis A. Merali1Nursultan E. Sagatov2Fatima U. Abuova3Edgars Elsts4Aisulu U. Abuova5Vladimir V. Khovaylo6Talgat M. Inerbaev7Marina Konuhova8Anatoli I. Popov9Institute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana 010000, KazakhstanInstitute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana 010000, KazakhstanSobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, Novosibirsk 630090, RussiaInstitute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana 010000, KazakhstanInstitute of Solid-State Physics, University of Latvia, 1004 Riga, LatviaInstitute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana 010000, KazakhstanDepartment of Functional Nanosystems and High-Temperature Materials, National University of Science and Technology “MISIS”, Moscow 119049, RussiaInstitute of Physical and Technical Sciences, L. N. Gumilyov Eurasian National University, Astana 010000, KazakhstanInstitute of Solid-State Physics, University of Latvia, 1004 Riga, LatviaInstitute of Solid-State Physics, University of Latvia, 1004 Riga, LatviaThis research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with the generic formula Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, and In), using density functional theory calculations. The generalized gradient approximation within the PBE functional was employed for structural relaxation and for calculations of vibrational and mechanical properties and thermal conductivity, while the hybrid HSE06 functional was employed for calculations of the electronic properties. Our results demonstrate that these compounds are energetically favorable and dynamically and mechanically stable. Our electronic structure calculations revealed that the Ti<sub>2</sub>Pt<sub>2</sub>AlSb double half Heusler compound is a non-magnetic semiconductor with an indirect band gap of 1.49 eV, while Ti<sub>2</sub>Pt<sub>2</sub>GaSb and Ti<sub>2</sub>Pt<sub>2</sub>InSb are non-magnetic semiconductors with direct band gaps of 1.40 eV. Further analysis, including phonon dispersion curves, the electron localization function (ELF), and Bader charge analysis, provided insights into the bonding character and vibrational properties of these materials. These findings suggest that double half Heusler compounds are promising candidates for thermoelectric device applications and energy-conversion devices, due to their favorable properties.https://www.mdpi.com/2075-4701/15/3/329double half Heusler alloymechanical propertiesthermal conductivitydensity functional theory |
| spellingShingle | Nurgul S. Soltanbek Nurpeiis A. Merali Nursultan E. Sagatov Fatima U. Abuova Edgars Elsts Aisulu U. Abuova Vladimir V. Khovaylo Talgat M. Inerbaev Marina Konuhova Anatoli I. Popov Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) Metals double half Heusler alloy mechanical properties thermal conductivity density functional theory |
| title | Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) |
| title_full | Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) |
| title_fullStr | Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) |
| title_full_unstemmed | Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) |
| title_short | Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti<sub>2</sub>Pt<sub>2</sub>ZSb (Z = Al, Ga, In) |
| title_sort | ab initio investigation of the stability electronic mechanical and transport properties of new double half heusler alloys ti sub 2 sub pt sub 2 sub zsb z al ga in |
| topic | double half Heusler alloy mechanical properties thermal conductivity density functional theory |
| url | https://www.mdpi.com/2075-4701/15/3/329 |
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