Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study
The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (<b>qtz</b>) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxa...
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| Format: | Article |
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MDPI AG
2023-11-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/12/1622 |
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| author | Vladimir L. Solozhenko Samir F. Matar |
| author_facet | Vladimir L. Solozhenko Samir F. Matar |
| author_sort | Vladimir L. Solozhenko |
| collection | DOAJ |
| description | The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (<b>qtz</b>) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxations and ground state energy calculations based on quantum density functional theory (DFT), <b>qtz</b> BP and AlP were found to be less cohesive than the corresponding cubic zinc-blende (<i>zb</i>) phases with diamond-like (<b>dia</b>) topology, but were confirmed to be mechanically (elastic constants) and dynamically (phonons) stable. From the energy–volume equations of state, <b>qtz</b> phases were found to be energetically favorable at small volumes (high pressures), with <i>zb</i>-to-<b>qtz</b> transition pressures of 144 GPa for BP and 28 GPa for AlP. According to the electronic band structures and the site projected density of states, both phosphides exhibit larger band gaps of the zinc-blende phases compared to the <b>qtz</b> phases; the smaller values for the latter result from the smaller volumes per formula unit, leading to increased covalence. |
| first_indexed | 2024-03-08T20:52:22Z |
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| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-08T20:52:22Z |
| publishDate | 2023-11-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj.art-0744c00ad5d042aaab321b6dec8e57652023-12-22T14:01:48ZengMDPI AGCrystals2073-43522023-11-011312162210.3390/cryst13121622Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT StudyVladimir L. Solozhenko0Samir F. Matar1LSPM–CNRS, Université Sorbonne Paris Nord, 93430 Villetaneuse, FranceLebanese German University, Jounieh P.O. Box 206, LebanonThe superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (<b>qtz</b>) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxations and ground state energy calculations based on quantum density functional theory (DFT), <b>qtz</b> BP and AlP were found to be less cohesive than the corresponding cubic zinc-blende (<i>zb</i>) phases with diamond-like (<b>dia</b>) topology, but were confirmed to be mechanically (elastic constants) and dynamically (phonons) stable. From the energy–volume equations of state, <b>qtz</b> phases were found to be energetically favorable at small volumes (high pressures), with <i>zb</i>-to-<b>qtz</b> transition pressures of 144 GPa for BP and 28 GPa for AlP. According to the electronic band structures and the site projected density of states, both phosphides exhibit larger band gaps of the zinc-blende phases compared to the <b>qtz</b> phases; the smaller values for the latter result from the smaller volumes per formula unit, leading to increased covalence.https://www.mdpi.com/2073-4352/13/12/1622BPAlPtopologyDFTelastic constantsequation-of-state |
| spellingShingle | Vladimir L. Solozhenko Samir F. Matar Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study Crystals BP AlP topology DFT elastic constants equation-of-state |
| title | Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study |
| title_full | Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study |
| title_fullStr | Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study |
| title_full_unstemmed | Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study |
| title_short | Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study |
| title_sort | superdense hexagonal bp and alp with quartz topology crystal chemistry and dft study |
| topic | BP AlP topology DFT elastic constants equation-of-state |
| url | https://www.mdpi.com/2073-4352/13/12/1622 |
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