First Principles Study on the Structural, Electronic, Mechanical and Lattice Dynamical Properties of Xrhsb (x = Ti and Zr) Paramagnet Half-Heusler Antimonides

dc.authorid Erkişi, Aytaç/0000-0001-7995-7590
dc.authorid Gencer, Aysenur/0000-0003-2574-3516
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorid SURUCU, Gokhan/0000-0002-3910-8575
dc.authorid Gullu, Hasan Huseyin/0000-0001-8541-5309
dc.authorid Candan, Abdullah/0000-0003-4807-3017
dc.authorscopusid 35957498000
dc.authorscopusid 55626609100
dc.authorscopusid 24437291900
dc.authorscopusid 55780532700
dc.authorscopusid 36766075800
dc.authorwosid Candan, Abdullah/AAX-5748-2021
dc.authorwosid Erkişi, Aytaç/N-5644-2018
dc.authorwosid SURUCU, Gokhan/JJE-3168-2023
dc.authorwosid Gencer, Aysenur/A-3727-2016
dc.authorwosid SURUCU, Gokhan/JJD-7550-2023
dc.authorwosid SURUCU, Gokhan/JJD-3288-2023
dc.authorwosid Candan, Abdullah/F-9573-2017
dc.contributor.author Surucu, Gokhan
dc.contributor.author Candan, Abdullah
dc.contributor.author Erkisi, Aytac
dc.contributor.author Gencer, Aysenur
dc.contributor.author Gullu, Hasan Huseyin
dc.contributor.other Department of Electrical & Electronics Engineering
dc.date.accessioned 2024-07-05T15:40:09Z
dc.date.available 2024-07-05T15:40:09Z
dc.date.issued 2019
dc.department Atılım University en_US
dc.department-temp [Surucu, Gokhan] Ahi Evran Univ, Dept Elect & Energy, TR-40100 Kirsehir, Turkey; [Surucu, Gokhan] Middle East Tech Univ, Dept Phys, TR-06800 Ankara, Turkey; [Surucu, Gokhan] Gazi Univ, Photon Applicat & Res Ctr, TR-06500 Ankara, Turkey; [Candan, Abdullah] Ahi Evran Univ, Dept Machinery & Met Technol, TR-40100 Kirsehir, Turkey; [Erkisi, Aytac] Pamukkale Univ, Dept Phys, TR-20020 Denizli, Turkey; [Gencer, Aysenur] Karamanoglu Mehmetbey Univ, Dept Phys, TR-70100 Karaman, Turkey; [Gullu, Hasan Huseyin] Atilim Univ, Dept Elect & Elect Engn, TR-06836 Ankara, Turkey en_US
dc.description Erkişi, Aytaç/0000-0001-7995-7590; Gencer, Aysenur/0000-0003-2574-3516; SURUCU, Gokhan/0000-0002-3910-8575; SURUCU, Gokhan/0000-0002-3910-8575; Gullu, Hasan Huseyin/0000-0001-8541-5309; Candan, Abdullah/0000-0003-4807-3017 en_US
dc.description.abstract The half-Heusler TiRhSb and ZrRhSb alloys in the formation of face-centered cubic MgAgAs-type structure, which conforms to the F (4) over bar 3m space group with 216 as the space number, have been investigated using Generalized Gradient Approximation (GGA) implemented in Density Functional Theory (DFT). The calculated formation enthalpies and the plotted energy-volume curves of different types of structural phases (alpha, beta, and gamma) in these alloys indicate that the gamma-phase structure is the best energetically suitable structure. In addition, TiRhSb and ZrRhSb alloys have been found as paramagnetic (PM) with the investigation of antiferromagnetic (AFM), ferromagnetic (FM), and paramagnetic (PM) orders in the most stable gamma-phase structure. Therefore, their electronic, mechanical, and dynamical properties have been examined in the gamma structural phase and paramagnetic order. These alloys have semiconducting nature due to the observed same band gaps in both the majority and minority spin channels of the calculated spin-polarised electronic band structure. These calculated band gaps are 0.75 eV for gamma-TiRhSb and 1.18 eV for gamma-ZrRhSb. The predicted elastic constants indicate that the alloys in this study are mechanically stable and show nearly isotropic behavior in the gamma structural phase. Also, the minimum and the diffuson thermal conductivites have been determined for these alloys. Finally, the calculated phonon dispersion spectras for the gamma-TiRhSb and gamma-ZrRhSb half-Heusler antimonide alloys show the dynamic stability of these systems. en_US
dc.description.sponsorship Ahi Evran University Research Project Unit [4001.15.001] en_US
dc.description.sponsorship This work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY. 4001.15.001. en_US
dc.identifier.citationcount 17
dc.identifier.doi 10.1088/2053-1591/ab4039
dc.identifier.issn 2053-1591
dc.identifier.issue 10 en_US
dc.identifier.scopus 2-s2.0-85072739525
dc.identifier.uri https://doi.org/10.1088/2053-1591/ab4039
dc.identifier.uri https://hdl.handle.net/20.500.14411/3307
dc.identifier.volume 6 en_US
dc.identifier.wos WOS:000487703700001
dc.identifier.wosquality Q3
dc.institutionauthor Güllü, Hasan Hüseyin
dc.language.iso en en_US
dc.publisher Iop Publishing Ltd en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.scopus.citedbyCount 24
dc.subject half-Heusler en_US
dc.subject phonon en_US
dc.subject electronic band structure en_US
dc.subject ab initio calculations en_US
dc.title First Principles Study on the Structural, Electronic, Mechanical and Lattice Dynamical Properties of Xrhsb (x = Ti and Zr) Paramagnet Half-Heusler Antimonides en_US
dc.type Article en_US
dc.wos.citedbyCount 23
dspace.entity.type Publication
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