LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems
The complex theoretical analysis of the density of states, band structures, and Fermi surfaces, based on predictions of the density functional theory methods, unveils the unique electronic properties of the LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> system. In this p...
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MDPI AG
2024-02-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/14/3/209 |
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| author | Piotr Ruszała Maciej J. Winiarski Małgorzata Samsel-Czekała |
| author_facet | Piotr Ruszała Maciej J. Winiarski Małgorzata Samsel-Czekała |
| author_sort | Piotr Ruszała |
| collection | DOAJ |
| description | The complex theoretical analysis of the density of states, band structures, and Fermi surfaces, based on predictions of the density functional theory methods, unveils the unique electronic properties of the LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> system. In this paper, the Zn vacancies (for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>x</mi><mo>=</mo><mn>0.5</mn></mrow></semantics></math></inline-formula>) were modeled using a modified unit cell of lower symmetry than that for a fully stoichiometric one (for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></semantics></math></inline-formula>). The existence of several Dirac-like features in the electronic band structures was found. Some of them were found to be intimately associated with the nonsymmorphic symmetry of the system, and these were investigated in detail. The calculated Fermi surface shapes, as well as the Fermi velocity values (up to ∼1.2 ×<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mn>10</mn><mn>6</mn></msup></semantics></math></inline-formula> m/s), are in good agreement with other analogous square-net Dirac semimetals. The combination of charge-carrier uncompensation, relatively small band splitting, and the tolerance factor for square-net semimetals <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>t</mi><mo>≤</mo><mn>0.95</mn></mrow></semantics></math></inline-formula> for LaZn<sub>0.5</sub>Bi<sub>2</sub>, constitutes a very promising indicator of the topological features of this system, warranting further experimental studies. |
| first_indexed | 2024-04-24T18:24:28Z |
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| language | English |
| last_indexed | 2024-04-24T18:24:28Z |
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| spelling | doaj.art-4a4ed536d6b14cab8e3f63acd0cb615c2024-03-27T13:32:22ZengMDPI AGCrystals2073-43522024-02-0114320910.3390/cryst14030209LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic SystemsPiotr Ruszała0Maciej J. Winiarski1Małgorzata Samsel-Czekała2Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, PolandThe complex theoretical analysis of the density of states, band structures, and Fermi surfaces, based on predictions of the density functional theory methods, unveils the unique electronic properties of the LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> system. In this paper, the Zn vacancies (for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>x</mi><mo>=</mo><mn>0.5</mn></mrow></semantics></math></inline-formula>) were modeled using a modified unit cell of lower symmetry than that for a fully stoichiometric one (for <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></semantics></math></inline-formula>). The existence of several Dirac-like features in the electronic band structures was found. Some of them were found to be intimately associated with the nonsymmorphic symmetry of the system, and these were investigated in detail. The calculated Fermi surface shapes, as well as the Fermi velocity values (up to ∼1.2 ×<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mn>10</mn><mn>6</mn></msup></semantics></math></inline-formula> m/s), are in good agreement with other analogous square-net Dirac semimetals. The combination of charge-carrier uncompensation, relatively small band splitting, and the tolerance factor for square-net semimetals <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>t</mi><mo>≤</mo><mn>0.95</mn></mrow></semantics></math></inline-formula> for LaZn<sub>0.5</sub>Bi<sub>2</sub>, constitutes a very promising indicator of the topological features of this system, warranting further experimental studies.https://www.mdpi.com/2073-4352/14/3/209electronic structureDFT calculationsDirac materialsstructural disorder |
| spellingShingle | Piotr Ruszała Maciej J. Winiarski Małgorzata Samsel-Czekała LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems Crystals electronic structure DFT calculations Dirac materials structural disorder |
| title | LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems |
| title_full | LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems |
| title_fullStr | LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems |
| title_full_unstemmed | LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems |
| title_short | LaZn<sub>1−<i>x</i></sub>Bi<sub>2</sub> as a Candidate for Dirac Nodal-Line Intermetallic Systems |
| title_sort | lazn sub 1 i x i sub bi sub 2 sub as a candidate for dirac nodal line intermetallic systems |
| topic | electronic structure DFT calculations Dirac materials structural disorder |
| url | https://www.mdpi.com/2073-4352/14/3/209 |
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