YN nanostructure formation on the GaN(0001) surface: First principles studies

Guerrero-Sánchez, J.; Cocoletzi, Gregorio H.; Rivas-Silva, J.F.; Takeuchi, Noboru

doi:10.1016/j.commatsci.2015.04.050

Cited by 7 publications

(4 citation statements)

References 39 publications

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“…Although various studies on wurtzite nitride alloys have been reported [i.e. 5,6,7,8], the ultimate goal is to assess the theoretical interpretation of luminescent mechanisms of nitrides or oxynitrides doped with RE atoms.…”

Section: Introductionmentioning

confidence: 99%

“…The evolution of the relative intensities of the different wurtzite XRD peaks as a function of Er doping could not be interpreted only with the substitution of Al by Er atoms and had to take in account additional insertion sites. The authors consequently believe that the occupation of insertion sites (mainly the octahedral sites) deduced in[4] result8 from the extra energy brought by the experimental growth process itself. Indeed, magnetron reactive sputtering is a process able to lead to metastable phases and is notably exploited to stabilize new phases that may be thermodynamically metastable.The effect on the lattice for the first case, where Er substitutes an Al atom, is small and concerns mainly the Al-N bond lengths and angles between the Al atoms in the neighbourhood of the Er atom and the 4 N atoms that are bonded with the Er atom.…”

mentioning

confidence: 99%

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Ab initio investigation of the AlN:Er system

Pavloudis

Brien

Kioseoglou

2017

Computational Materials Science

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In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5 % is presented. The crystallographic localisation of the rare earth atoms in the wurtzite lattice is determined, elucidating previously published experimental deductions, and the existence of a solid solution in the AlN:Er system in this range is confirmed.Er incorporation in the tetrahedral and octahedral insertion sites is shown to be thermodynamically metastable and is found to induce shallow states in the bandgaps. The effect of Er concentration on the lattice constants and bandgaps and bandstructures of the ErxAl1-xN ternary compound is presented. Finally, in accordance with experimental specifications, Er incorporation in the AlNO system is also examined.

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Section: Introductionmentioning

confidence: 99%

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confidence: 99%

Ab initio investigation of the AlN:Er system

Pavloudis

Brien

Kioseoglou

2017

Computational Materials Science

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“…The lack of experimental data in the case of these sp ‐magnetic compounds relates to the difficulties in fabricating such crystals. However, recent experimental achievements and computational predictions showed the possibilities of growing these materials .…”

Section: Introductionmentioning

confidence: 99%

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure

Dong

Zhou

et al. 2016

Phys. Status Solidi B

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First-principles density-functional calculations are performed to investigate the electronic structure and magnetic properties of d 0 magnetic short-period heterostructures (MC) 1 /(SiC) 1 (0001) (M ¼ Ca and K) in wurtzite structure. We found that they are thermodynamically and mechanically stable by the calculations and analyses of formation energies, cohesive energies, and elastic stiffness constants. Moreover, the dynamic stabilities of them were checked from ab initio molecular dynamics. After adding onsite Coulomb repulsion, both (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short-period heterostructures are predicted to be magnetic semiconductors. The two carbons per cell couple ferromagnetically and ferrimagnetically for (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 short-period heterostructures, respectively.

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“…Although various studies on wurtzite III-nitride alloys have been reported, i.e. [20,21,22,23,24,25,26,27,28,29], the effect of the metallic mixing (ordered-disordered structures) on the electronic and optical characteristics is still under investigation. There have been many theoretical studies for the bandgap dependence on the alloy concentrations [30,31,32,33,34], but the results are based on a large set of different structural configurations, disordered and ordered.…”

Section: Iii-x Ternary Alloysmentioning

confidence: 99%

Atomic scale structural modelling of technology materials via computational analysis methods

Pavloudis¹,

Παυλούδης²

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Σκοπός της διατριβής ήταν η διερεύνηση των ιδιοτήτων ημιαγώγιμων υλικών και νανοδιατάξεων με τη χρήση υπολογιστικών εργαλείων και συγκεκριμένα μεθόδων πρώτων αρχών, μοριακής δυναμικής και αλγορίθμων πρόβλεψης δομής, αξιοποιώντας υπολογιστικές δομές υψηλής ισχύος. Αρχικά, μελετήθηκε η παραμορφωσιακή, εντατική και ενεργειακή κατάσταση νανοδίσκων νιτριδίου του ινδίου-γαλλίου σε νανοσυρμάτα νιτριδίου του γαλλίου και οι ηλεκτρονικές ιδιότητες των νανοσυρμάτων. Στη συνέχεια διερευνήθηκαν οι δομικές, ηλεκτρονικές και θερμικές ιδιότητες νανοσυρμάτων αρχιτεκτονικής πυρήνα/φλοιού νιτριδίου του γαλλίου/νιτριδίου του αλουμινίου και οι δομικές ιδιότητες νανοσυρμάτων αρχιτεκτονικής πυρήνα/φλοιού αρσενιδίου του γαλλίου/αρσενιδίου του αλουμινίου-γαλλίου. Τέλος, πραγματοποιήθηκε πρόβλεψη της δομής των τριμερών νιτριδίων του γαλλίου-ινδίου, του αλουμινίου-γαλλίου, του αλουμινίου-ινδίου και του κασσιτέρου-πυριτίου, την οποία ακολούθησε αναλυτική ενεργειακή μελέτη τους και διερεύνηση των ηλεκτρονικών τους ιδιοτήτων.

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YN nanostructure formation on the GaN(0001) surface: First principles studies

Cited by 7 publications

References 39 publications

Ab initio investigation of the AlN:Er system

Ab initio investigation of the AlN:Er system

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure

Atomic scale structural modelling of technology materials via computational analysis methods

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YN nanostructure formation on the GaN(0001) surface: First principles studies

Cited by 7 publications

References 39 publications

Ab initio investigation of the AlN:Er system

Ab initio investigation of the AlN:Er system

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)1/(SiC)1and (KC)1/(SiC)1in wurtzite structure

Atomic scale structural modelling of technology materials via computational analysis methods

Contact Info

Product

Resources

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First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)₁/(SiC)₁and (KC)₁/(SiC)₁in wurtzite structure