Records |
Author |
Chen, Q.; Li, L.L.; Peeters, F.M. |
Title |
Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
125 |
Issue |
24 |
Pages |
244303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000474439600026 |
Publication Date |
2019-06-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
11 |
Open Access |
|
Notes |
; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:161309 |
Serial |
5417 |
Permanent link to this record |
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Author |
Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M. |
Title |
Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
126 |
Issue |
14 |
Pages |
144304 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000503995300019 |
Publication Date |
2019-10-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
56 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:165160 |
Serial |
6328 |
Permanent link to this record |
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Author |
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
Title |
Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
126 |
Issue |
21 |
Pages |
215104 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000504007300023 |
Publication Date |
2019-12-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
70 |
Open Access |
|
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:165733 |
Serial |
6329 |
Permanent link to this record |
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Author |
Topalovic, D.B.; Arsoski, V.V.; Tadic, M.Z.; Peeters, F.M. |
Title |
Asymmetric versus symmetric HgTe/CdxHg1-x Te double quantum wells: Bandgap tuning without electric field |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
6 |
Pages |
064301-64308 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the electron states in double asymmetric HgTe / Cd x Hg 1 – x Te quantum wells grown along the [ 001 ] direction. The subbands are computed by means of the envelope function approximation applied to the eight-band Kane k . mml:mspace width=“.1em”mml:mspace p model. The asymmetry of the confining potential of the double quantum wells results in a gap opening, which is absent in the symmetric system where it can only be induced by an applied electric field. The bandgap and the subbands are affected by spin-orbit coupling, which is a consequence of the asymmetry of the confining potential. The electron-like and hole-like states are mainly confined in different quantum wells, and the enhanced hybridization between them opens a spin-dependent hybridization gap at a finite in-plane wavevector. We show that both the ratio of the widths of the two quantum wells and the mole fraction of the C d x H g 1 – x Te barrier control both the energy gap between the hole-like states and the hybridization gap. The energy subbands are shown to exhibit inverted ordering, and therefore, a nontrivial topological phase could emerge in the system. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000561339300001 |
Publication Date |
2020-08-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
4 |
Open Access |
|
Notes |
; This research was funded by the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:171146 |
Serial |
6453 |
Permanent link to this record |
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Author |
Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
Title |
Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
15 |
Pages |
155707 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000585807400004 |
Publication Date |
2020-10-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:173591 |
Serial |
6571 |
Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Machine learning approach to constructing tight binding models for solids with application to BiTeCl |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
128 |
Issue |
21 |
Pages |
215107 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000597311900001 |
Publication Date |
2020-12-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.2 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
Call Number |
UA @ admin @ c:irua:174380 |
Serial |
6691 |
Permanent link to this record |
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Author |
Milošević, M.V.; Mandrus, D. |
Title |
2D quantum materials : magnetism and superconductivity |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
130 |
Issue |
18 |
Pages |
180401 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000720289900004 |
Publication Date |
2021-11-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:184090 |
Serial |
6963 |
Permanent link to this record |
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Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
Title |
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
129 |
Issue |
15 |
Pages |
155103 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000640620400003 |
Publication Date |
2021-04-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:178233 |
Serial |
6981 |
Permanent link to this record |
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Author |
Osca, J.; Sorée, B. |
Title |
Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
130 |
Issue |
13 |
Pages |
133903 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000755090400003 |
Publication Date |
2021-10-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:186452 |
Serial |
7034 |
Permanent link to this record |
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Author |
Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C. |
Title |
Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
129 |
Issue |
22 |
Pages |
224304 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000692024300001 |
Publication Date |
2021-06-09 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:181618 |
Serial |
8096 |
Permanent link to this record |
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Author |
Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. |
Title |
Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
129 |
Issue |
15 |
Pages |
155105 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000641993600001 |
Publication Date |
2021-04-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:178234 |
Serial |
8112 |
Permanent link to this record |
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Author |
Sun, J.; Li, Y.; Karaaslan, Y.; Sevik, C.; Chen, Y. |
Title |
Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
Volume |
130 |
Issue |
3 |
Pages |
035301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000694725800001 |
Publication Date |
2021-07-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ admin @ c:irua:181623 |
Serial |
8254 |
Permanent link to this record |