Structure prediction of aluminum nitride combining data mining and quantum mechanics
Abstract
Aluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN.
Source:
CrystEngComm, 2017, 19, 35, 5259-5268Funding / projects:
- Synthesis, processing and characterization of nanostructured materials for application in the field of energy, mechanical engineering, environmental protection and biomedicine (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.1039/c7ce01039g
ISSN: 1466-8033
WoS: 000410291500013
Scopus: 2-s2.0-85029388667
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Institution/Community
VinčaTY - JOUR AU - Zagorac, Jelena B. AU - Zagorac, Dejan AU - Rosić, Milena AU - Schon, J. C. AU - Matović, Branko PY - 2017 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1719 AB - Aluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN. T2 - CrystEngComm T1 - Structure prediction of aluminum nitride combining data mining and quantum mechanics VL - 19 IS - 35 SP - 5259 EP - 5268 DO - 10.1039/c7ce01039g ER -
@article{ author = "Zagorac, Jelena B. and Zagorac, Dejan and Rosić, Milena and Schon, J. C. and Matović, Branko", year = "2017", abstract = "Aluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN.", journal = "CrystEngComm", title = "Structure prediction of aluminum nitride combining data mining and quantum mechanics", volume = "19", number = "35", pages = "5259-5268", doi = "10.1039/c7ce01039g" }
Zagorac, J. B., Zagorac, D., Rosić, M., Schon, J. C.,& Matović, B.. (2017). Structure prediction of aluminum nitride combining data mining and quantum mechanics. in CrystEngComm, 19(35), 5259-5268. https://doi.org/10.1039/c7ce01039g
Zagorac JB, Zagorac D, Rosić M, Schon JC, Matović B. Structure prediction of aluminum nitride combining data mining and quantum mechanics. in CrystEngComm. 2017;19(35):5259-5268. doi:10.1039/c7ce01039g .
Zagorac, Jelena B., Zagorac, Dejan, Rosić, Milena, Schon, J. C., Matović, Branko, "Structure prediction of aluminum nitride combining data mining and quantum mechanics" in CrystEngComm, 19, no. 35 (2017):5259-5268, https://doi.org/10.1039/c7ce01039g . .