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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	Water on graphene: hydrophobicity and dipole moment using density functional theory			Type	A1 Journal article
	Year	2009	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	79	Issue	23	Pages	235440,1-235440,5
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000267699500147	Publication Date	2009-06-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	292	Open Access
	Notes				Approved	Most recent IF: 3.836; 2009 IF: 3.475
	Call Number	UA @ lucian @ c:irua:77693			Serial	3904
Permanent link to this record



	Author	Nelissen, K.; Partoens, B.; van den Broeck, C.
	Title	Work and dissipation in 2D clusters			Type	A1 Journal article
	Year	2009	Publication	Europhysics letters	Abbreviated Journal	Epl-Europhys Lett
	Volume	88	Issue	3	Pages	30001-30001,6
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We show by extensive numerical simulations, that far-from-equilibrium experiments on dusty plasmas and on dipole particles in a circular cavity are good candidates for the verification of the Jarzynski equality, the Crooks relation and, to a lesser extent, of the recently obtained microscopic expression for the dissipated work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Paris	Editor
	Language		Wos	000271961400001	Publication Date	2009-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0295-5075;1286-4854;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.957	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 1.957; 2009 IF: 2.893
	Call Number	UA @ lucian @ c:irua:86925			Serial	3922
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	Author	Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195301
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700007	Publication Date	2016-04-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133611			Serial	4185
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	Author	Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M.
	Title	The 30-band k . p theory of valley splitting in silicon thin layers			Type	A1 Journal article
	Year	2016	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	28	Issue	28	Pages	195303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000374394700009	Publication Date	2016-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.649	Times cited		Open Access
	Notes	; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:133610			Serial	4261
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	Author	Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
	Title	van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH₃ and C₆H₆ on (0001) surfaces			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	23139-23146
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000382109300040	Publication Date	2016-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	6	Open Access
	Notes	; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:135701			Serial	4311
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	Author	De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B.
	Title	Correlation and current anomalies in helical quantum dots			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	155111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385242200001	Publication Date	2016-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	3	Open Access
	Notes	; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137234			Serial	4351
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	Author	Callewaert, V.; Shastry, K.; Saniz, R.; Makkonen, I.; Barbiellini, B.; Assaf, B.A.; Heiman, D.; Moodera, J.S.; Partoens, B.; Bansil, A.; Weiss, A.H.;
	Title	Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	115411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Topological insulators are attracting considerable interest due to their potential for technological applications and as platforms for exploring wide-ranging fundamental science questions. In order to exploit, fine-tune, control, and manipulate the topological surface states, spectroscopic tools which can effectively probe their properties are of key importance. Here, we demonstrate that positrons provide a sensitive probe for topological states and that the associated annihilation spectrum provides a technique for characterizing these states. Firm experimental evidence for the existence of a positron surface state near Bi2Te2Se with a binding energy of E-b = 2.7 +/- 0.2 eV is presented and is confirmed by first-principles calculations. Additionally, the simulations predict a significant signal originating from annihilation with the topological surface states and show the feasibility to detect their spin texture through the use of spin-polarized positron beams.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383232800012	Publication Date	2016-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	15	Open Access
	Notes	; I.M. acknowledges discussions with M. Ervasti and A. Harju. V.C. and R.S. were supported by the FWO-Vlaanderen through Project No. G. 0224.14N. The computational resources and services used in this paper were, in part, provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government (EWI Department). I.M. acknowledges financial support from the Academy of Finland (Projects No. 285809 and No. 293932). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE-FG02-07ER46352 and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC) and the NERSC supercomputing center through DOE Grant No. DE-AC02-05CH11231. K.S. and A.W. acknowledge financial support from the National Science Foundation through Grants No. DMR-MRI-1338130 and No. DMR-1508719. D.H. received financial support from the National Science Foundation (Grant No. ECCS-1402738). J.S.M. was supported by the STC Center for Integrated Quantum Materials under NSF Grants No. DMR-1231319, No. DMR-1207469, and ONR Grant No. N00014-13-1-0301. B.A.A. also acknowledges support from the LabEx ENS-ICFP Grant No. ANR-10-LABX-0010/ANR-10-IDEX-0001-02 PSL. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137134			Serial	4362
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	Author	Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
	Title	Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings			Type	A1 Journal article
	Year	2017	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	89	Issue	89	Pages	3326-3334
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000397478300015	Publication Date	2017-02-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	7	Open Access	OpenAccess
	Notes	; The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ lucian @ c:irua:140886			Serial	4451
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	Author	Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
	Title	Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host			Type	A1 Journal article
	Year	2017	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	7	Issue	7	Pages	4453-4459
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393751300030	Publication Date	2017-01-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	9	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 3.108
	Call Number	UA @ lucian @ c:irua:141543			Serial	4528
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	Author	Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M.
	Title	Ab initio study of hydrogenic effective mass impurities in Si nanowires			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	29	Issue	29	Pages	095303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000395103900002	Publication Date	2017-01-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	1	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:142447			Serial	4584
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	Author	Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C.
	Title	Comment on “Generalized exclusion processes : transport coefficients”			Type	A1 Journal article
	Year	2016	Publication	Physical review E	Abbreviated Journal	Phys Rev E
	Volume	93	Issue	93	Pages	046101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In a recent paper, Arita et al. [Phys. Rev. E 90, 052108 (2014)] consider the transport properties of a class of generalized exclusion processes. Analytical expressions for the transport-diffusion coefficient are derived by ignoring correlations. It is claimed that these expressions become exact in the hydrodynamic limit. In this Comment,we point out that (i) the influence of correlations upon the diffusion does not vanish in the hydrodynamic limit, and (ii) the expressions for the self- and transport diffusion derived by Arita et al. are special cases of results derived in Becker et al. [Phys. Rev. Lett. 111, 110601 (2013)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000374962100019	Publication Date	2016-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0045;2470-0053;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 2.366
	Call Number	UA @ lucian @ c:irua:141060			Serial	4591
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	Author	Partoens, B.
	Title	Spinorbit interactions : hide and seek			Type	A1 Journal article
	Year	2014	Publication	Nature physics	Abbreviated Journal	Nat Phys
	Volume	10	Issue		Pages	333-334
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000335371200003	Publication Date	2014-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1745-2473; 1745-2481	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	22.806	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 22.806; 2014 IF: 20.147
	Call Number	UA @ lucian @ c:irua:141068			Serial	4608
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	Author	Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
	Title	A first principles study of p-type defects in LaCrO₃			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	34	Pages	22870-22876
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000408671600026	Publication Date	2017-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	16	Open Access	OpenAccess
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:145621			Serial	4735
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	Author	Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
	Title	The formation of Cr₂O₃ nanoclusters over graphene sheet and carbon nanotubes			Type	A1 Journal article
	Year	2017	Publication	Chemical physics letters	Abbreviated Journal	Chem Phys Lett
	Volume	687	Issue		Pages	188-193
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000412453700030	Publication Date	2017-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2614	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.815	Times cited	2	Open Access	Not_Open_Access: Available from 01.11.2019
	Notes	; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ;			Approved	Most recent IF: 1.815
	Call Number	UA @ lucian @ c:irua:146646			Serial	4795
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	Author	Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J.
	Title	Exploring possibilities of band gap measurement with off-axis EELS in TEM			Type	A1 Journal article
	Year	2018	Publication	Ultramicroscopy	Abbreviated Journal	Ultramicroscopy
	Volume	189	Issue	189	Pages	76-84
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000432868500008	Publication Date	2018-03-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.843	Times cited	7	Open Access	OpenAccess
	Notes	; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ;			Approved	Most recent IF: 2.843
	Call Number	UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472			Serial	5026
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	Author	Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S.
	Title	Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod			Type	A1 Journal article
	Year	2018	Publication	Advanced Optical Materials	Abbreviated Journal	Adv Opt Mater
	Volume	6	Issue	15	Pages	1800440
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000440815200023	Publication Date	2018-05-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2195-1071	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.875	Times cited	37	Open Access	Not_Open_Access
	Notes	; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ;			Approved	Most recent IF: 6.875
	Call Number	UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112			Serial	5082
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	Author	Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Batuk, M.; Hadermann, J.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Effect of zinc oxide modification by indium oxide on microstructure, adsorbed surface species, and sensitivity to CO			Type	A1 Journal article
	Year	2019	Publication	Frontiers in materials	Abbreviated Journal
	Volume	6	Issue	6	Pages
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Additives in semiconductor metal oxides are commonly used to improve sensing behavior of gas sensors. Due to complicated effects of additives on the materials microstructure, adsorption sites and reactivity to target gases the sensing mechanism with modified metal oxides is a matter of thorough research. Herein, we establish the promoting effect of nanocrystalline zinc oxide modification by 1-7 at.% of indium on the sensitivity to CO gas due to improved nanostructure dispersion and concentration of active sites. The sensing materials were synthesized via an aqueous coprecipitation route. Materials composition, particle size and BET area were evaluated using X-ray diffraction, nitrogen adsorption isotherms, high-resolution electron microscopy techniques and EDX-mapping. Surface species of chemisorbed oxygen, OH-groups, and acid sites were characterized by probe molecule techniques and infrared spectroscopy. It was found that particle size of zinc oxide decreased and the BET area increased with the amount of indium oxide. The additive was observed as amorphous indium oxide segregated on agglomerated ZnO nanocrystals. The measured concentration of surface species was higher on In2O3-modified zinc oxide. With the increase of indium oxide content, the sensor response of ZnO/In2O3 to CO was improved. Using in situ infrared spectroscopy, it was shown that oxidation of CO molecules was enhanced on the modified zinc oxide surface. The effect of modifier was attributed to promotion of surface OH-groups and enhancement of CO oxidation on the segregated indium ions, as suggested by DFT in previous work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461540600001	Publication Date	2019-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2296-8016	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	11	Open Access	OpenAccess
	Notes	; Research was supported by the grant from Russian Science Foundation (project No. 18-73-00071). ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:158540			Serial	5205
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	Author	Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M.
	Title	Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene			Type	A1 Journal article
	Year	2019	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	6	Issue	1	Pages	015032
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000454321100002	Publication Date	2018-11-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	19	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ;			Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:156776			Serial	5207
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	Author	Lozano, D.P.; Couet, S.; Petermann, C.; Hamoir, G.; Jochum, J.K.; Picot, T.; Menendez, E.; Houben, K.; Joly, V.; Antohe, V.A.; Hu, M.Y.; Leu, B.M.; Alatas, A.; Said, A.H.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Piraux, L.; Van de Vondel, J.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	Experimental observation of electron-phonon coupling enhancement in Sn nanowires caused by phonon confinement effects			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	6	Pages	064512
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (T-c). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of T-c. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and T-c of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in T-c.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459322400005	Publication Date	2019-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	8	Open Access
	Notes	; We would like to thanks Jeroen Scheerder and Wout Keijers for their help and assistance during the low-temperature measurements. This work was supported by the Research Foundation Flanders (FWO), the Concerted Research Action (GOA/14/ 007), the Federation Wallonie-Bruxelles (ARC 13/18-052, Supracryst) and the Fonds de la Recherche Scientifique -FNRS under Grant No. T.0006.16. The authors acknowledge Hercules Stichting (Project Nos. AKUL/13/19 and AKUL/13/25). D.P.L. thanks the FWO for financial support. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:158621			Serial	5212
Permanent link to this record



	Author	De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A.
	Title	Reduced Na_2+xTi₄O₉ composite : a durable anode for sodium-ion batteries			Type	A1 Journal article
	Year	2018	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	30	Issue	23	Pages	8521-8527
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000453489300014	Publication Date	2018-11-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	7	Open Access
	Notes	; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ;			Approved	Most recent IF: 9.466
	Call Number	UA @ admin @ c:irua:156235			Serial	5227
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	Author	De Beule, C.; Saniz, R.; Partoens, B.
	Title	Crystalline topological states at a topological insulator junction			Type	A1 Journal article
	Year	2019	Publication	The journal of physics and chemistry of solids	Abbreviated Journal	J Phys Chem Solids
	Volume	128	Issue	128	Pages	144-151
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472693100013	Publication Date	2018-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3697	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.059	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 2.059
	Call Number	UA @ admin @ c:irua:161391			Serial	5385
Permanent link to this record



	Author	Sabzalipour, A.; Partoens, B.
	Title	Anomalous Hall effect in magnetic topological insulators : semiclassical framework			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	3	Pages	035419
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semiclassical framework, all three contributions to the AHE, the Berry curvature effect, the side jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and nonmagnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the Fermi level, in agreement with recent experimental observations. We show how each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000475499200007	Publication Date	2019-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161219			Serial	5406
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	Author	Houben, K.; Jochum, J.K.; Lozano, D.P.; Bisht, M.; Menendez, E.; Merkel, D.G.; Ruffer, R.; Chumakov, A., I; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Couet, S.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	In situ study of the \alpha-Sn to \beta-Sn phase transition in low-dimensional systems : phonon behavior and thermodynamic properties			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	7	Pages	075408
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the alpha-Sn to beta-Sn phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the alpha-Sn and beta-Sn phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000478992800005	Publication Date	2019-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	8	Open Access
	Notes	; This work was supported by the Research Foundation Flanders (FWO) and the Concerted Research Action (Grant No. GOA14/007). K.H., S.C., D.P.L., and E.M. wish to thank the FWO for financial support. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the granted beam time and the use of the in situ UHV preparation chamber. The authors thank B. Opperdoes for technical support and T. Peissker and R. Lieten for fruitful discussions. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:161836			Serial	5416
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	Author	Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V
	Title	Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation			Type	A1 Journal article
	Year	2020	Publication	Nano Letters	Abbreviated Journal	Nano Lett
	Volume	20	Issue	5	Pages	3808-3818
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000535255300114	Publication Date	2020-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.8	Times cited	16	Open Access
	Notes	; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ;			Approved	Most recent IF: 10.8; 2020 IF: 12.712
	Call Number	UA @ admin @ c:irua:170264			Serial	6507
Permanent link to this record



	Author	Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H.
	Title	HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker			Type	A1 Journal article
	Year	2020	Publication	Ieee Access	Abbreviated Journal	Ieee Access
	Volume	8	Issue		Pages	92287-92300
	Keywords	A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab)
	Abstract	In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000539041600001	Publication Date	2020-05-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2169-3536	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.9	Times cited	4	Open Access
	Notes	; This work was supported in part by the Research Foundation Flanders (FWO) under Grant G023619N, and in part by the Agency for Innovation and Entrepreneurship (VLAIO). ;			Approved	Most recent IF: 3.9; 2020 IF: 3.244
	Call Number	UA @ admin @ c:irua:170318			Serial	6539
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	Author	Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D.
	Title	Three-dimensional electron-hole superfluidity in a superlattice close to room temperature			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	102	Issue	6	Pages	060503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000562320700001	Publication Date	2020-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	5	Open Access
	Notes	; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:172064			Serial	6628
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	Author	Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
	Title	Two distinctive regimes in the charge transport of a magnetic topological ultra thin film			Type	A1 Journal article
	Year	2020	Publication	New Journal Of Physics	Abbreviated Journal	New J Phys
	Volume	22	Issue	12	Pages	123004
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000596436300001	Publication Date	2020-11-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	2	Open Access
	Notes	; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ;			Approved	Most recent IF: 3.3; 2020 IF: 3.786
	Call Number	UA @ admin @ c:irua:174387			Serial	6701
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	Author	Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B.
	Title	Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	32	Pages	325702
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000666698000001	Publication Date	2021-05-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:179647			Serial	6974
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	Author	Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P.
	Title	First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃			Type	A1 Journal article
	Year	2022	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	105	Issue	1	Pages	014107
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000747398100004	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.7
	Call Number	UA @ admin @ c:irua:186388			Serial	6994
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	Author	Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C.
	Title	The work function of few-layer graphene			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal
	Volume	29	Issue	3	Pages	035003
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000425250600002	Publication Date	2016-11-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	61	Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:164938			Serial	8760
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