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	Author	Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M.
	Title	Reversible structural transition in nanoconfined ice			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	064105
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393943300005	Publication Date	2017-02-16
	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	23	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:141994			Serial	4558
Permanent link to this record



	Author	Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M.
	Title	Electronic and transport properties of n-type monolayer black phosphorus at low temperatures			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	115436
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000399140700012	Publication Date	2017-03-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	12	Open Access
	Notes	National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @ c:irua:142431			Serial	4564
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	Author	Michel, K.H.; Çakir, D.; Sevik, C.; Peeters, F.M.
	Title	Piezoelectricity in two-dimensional materials : comparative study between lattice dynamics and ab initio calculations			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	125415
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The elastic constant C-11 and piezoelectric stress constant e(1),(11) of two-dimensional (2D) dielectric materials comprising h-BN, 2H-MoS2, and other transition-metal dichalcogenides and dioxides are calculated using lattice dynamical theory. The results are compared with corresponding quantities obtained with ab initio calculations. We identify the difference between clamped-ion and relaxed-ion contributions with the dependence on inner strains which are due to the relative displacements of the ions in the unit cell. Lattice dynamics allows us to express the inner-strain contributions in terms of microscopic quantities such as effective ionic charges and optoacoustical couplings, which allows us to clarify differences in the piezoelectric behavior between h-BN and MoS2. Trends in the different microscopic quantities as functions of atomic composition are discussed.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000396013400005	Publication Date	2017-03-11
	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	29	Open Access
	Notes	; The authors acknowledge useful discussions with L. Wirtz and A. Molina-Sanchez. This work was supported by the Methusalem program and the Fonds voor Wetenschappelijk Onderzoek-Vlaanderen. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:142444			Serial	4603
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	Author	de Sousa, G.O.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Peeters, F.M.
	Title	Unusual quantum confined Stark effect and Aharonov-Bohm oscillations in semiconductor quantum rings with anisotropic effective masses			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	205414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effects of external electric and magnetic fields on the energy spectrum of quantum rings made out of a bidimensional semiconductor material with anisotropic band structures are investigated within the effective-mass model. The interplay between the effective-mass anisotropy and the radial confinement leads to wave functions that are strongly localized at two diametrically opposite regions where the kinetic energy is lowest due to the highest effective mass. We show that this quantum phenomenon has clear consequences on the behavior of the energy states in the presence of applied in-plane electric fields and out-of-plane magnetic fields. In the former, the quantum confined Stark effect is observed with either linear or quadratic shifts, depending on the direction of the applied field. As for the latter, the usual Aharonov-Bohm oscillations are not observed for a circularly symmetric confining potential, however they can be reinstated if an elliptic ring with an appropriate aspect ratio is chosen.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000401230600007	Publication Date	2017-05-12
	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	19	Open Access
	Notes	; This work was financially supported by CNPq under the PRONEX/FUNCAP grants, CAPES Foundation, the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:143746			Serial	4610
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	Author	Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M.
	Title	Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	115438
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000399141200003	Publication Date	2017-03-30
	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	18	Open Access
	Notes	; This work was partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:142428			Serial	4613
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	Author	Cavalcante, L.S.; Chaves, A.; da Costa, D.R.; Farias, G.A.; Peeters, F.M.
	Title	All-strain based valley filter in graphene nanoribbons using snake states			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	7	Pages	075432
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A pseudomagnetic field kink can be realized along a graphene nanoribbon using strain engineering. Electron transport along this kink is governed by snake states that are characterized by a single propagation direction. Those pseudomagnetic fields point towards opposite directions in the K and K' valleys, leading to valley polarized snake states. In a graphene nanoribbon with armchair edges this effect results in a valley filter that is based only on strain engineering. We discuss how to maximize this valley filtering by adjusting the parameters that define the stress distribution along the graphene ribbon.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000381889300002	Publication Date	2016-08-23
	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	29	Open Access
	Notes	; Discussions with R. Grassi are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), under the PRONEX/FUNCAP and Science Without Borders (SWB) programs, CAPES, the Lemann Foundation, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144667			Serial	4639
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	Author	Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M.
	Title	Electric-field-induced structural changes in water confined between two graphene layers			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	4	Pages	045436
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000381485200005	Publication Date	2016-07-27
	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	31	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144684			Serial	4649
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	Author	Van Pottelberge, R.; Zarenia, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Graphene quantum dot with a Coulomb impurity : subcritical and supercritical regime			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	24	Pages	245410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the influence of confinement on the atomic collapse due to a Coulomb impurity placed at the center of a graphene quantum dot of radius R. We apply the zigzag or infinite-mass boundary condition and consider both a point-size and a finite-size impurity. As a function of the impurity strength Za, the energy spectra are discrete. In the case of the zigzag boundary condition, the degenerate (with respect to the angular momentum m) zero-energy levels are pulled down in energy as Z alpha increases, and they remain below epsilon = – Z alpha. Our results show that the energy levels exhibit a 1/R dependence in the subcritical regime [Z alpha < \|km + 1/2\|, k = 1 (-1) for the K (K') valley]. In the supercritical regime (Z alpha > \|km + 1/2\|) we find a qualitatively very different behavior where the levels decrease as a function of R in a nonmonotonic manner. While the valley symmetry is preserved in the presence of the impurity, we find that the impurity breaks electron-hole symmetry. We further study the energy spectrum of zigzag quantum dots in gapped graphene. Our results show that as the gap increases, the lowest electron states are pushed into the gap by the impurity.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000403072400005	Publication Date	2017-06-13
	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	13	Open Access
	Notes	; We thank Massoud Ramezani-Masir and Dean Moldovan for fruitful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem funding of the Flemish Government, and by the Canadian NSERC Grant No. OGP0121756 (P. V.). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144197			Serial	4661
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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	Intrinsic magnetism in penta-hexa-graphene: A first-principles study			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	15	Pages	155410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000385623700006	Publication Date	2016-10-10
	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	13	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144641			Serial	4665
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	Author	Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J.
	Title	Lattice dynamics in Sn nanoislands and cluster-assembled films			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	15	Pages	155413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000401762400008	Publication Date	2017-04-11
	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	5	Open Access
	Notes	; This work was supported by the Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). 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 @ lucian @ c:irua:144305			Serial	4667
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	Author	Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Vinokur, V.M.; Aguiar, J.A.; Peeters, F.M.
	Title	Superconductivity between standard types: Multiband versus single-band materials			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	174503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000375527500001	Publication Date	2016-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	37	Open Access
	Notes	Conselho Nacional de Desenvolvimento Científico e Tecnológico, 307552/2012-8 141911/2012-3 ; Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco, APQ-0589-1.05/08 ; U.S. Department of Energy;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @ c:irua:141732			Serial	4480
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	Author	Van der Donck, M.; Zarenia, M.; Peeters, F.M.
	Title	Excitons and trions in monolayer transition metal dichalcogenides : a comparative study between the multiband model and the quadratic single-band model			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	3	Pages	035131
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single- band model. In the multiband model we construct the excitonic Hamiltonian in the product base of the single-particle states at the conduction and valence band edges. We decouple the corresponding energy eigenvalue equation and solve the resulting differential equation self-consistently, using the finite element method (FEM), to determine the energy eigenvalues and the wave functions. As a comparison, we also consider the simple single-band model which is often used in numerical studies. We solve the energy eigenvalue equation using the FEM as well as with the stochastic variational method (SVM) in which a variational wave function is expanded in a basis of a large number of correlated Gaussians. We find good agreement between the results of both methods, as well as with other theoretical works for excitons, and we also compare with available experimental data. For trions the agreement between both methods is not as good due to our neglect of angular correlations when using the FEM. Finally, when comparing the two models, we see that the presence of the valence bands in the mutiband model leads to differences with the single- band model when (interband) interactions are strong.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000405706600005	Publication Date	2017-07-18
	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	50	Open Access
	Notes	; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145209			Serial	4716
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	Author	Kong, X.; Li, L.; Leenaerts, O.; Liu, X.-J.; Peeters, F.M.
	Title	New group-V elemental bilayers : a tunable structure model with four-, six-, and eight-atom rings			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	3	Pages	035123
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four-and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000405363900005	Publication Date	2017-07-14
	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	14	Open Access
	Notes	; This work is supported by Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), National Natural Science Foundation of China (NSFC) ( No. 11574008), the Thousand-Young-Talent Program of China, and the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144834			Serial	4721
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	Author	Ghorbanfekr-Kalashami, H.; Peeters, F.M.; Novoselov, K.S.; Neek-Amal, M.
	Title	Spatial design and control of graphene flake motion			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	6	Pages	060101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406860300001	Publication Date	2017-08-04
	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	3	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. M.N.-A. was supported by Iran National Science Foundation (INSF). K.S.N. was supported by the EU Graphene Flagship Program, European Research Council Synergy Grant Hetero2D, the Royal Society, Engineering and Physical Research Council (UK), US Army Research Office. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145166			Serial	4724
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	Author	Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
	Title	Double quantum dots defined in bilayer graphene			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	3	Pages	035434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Artificial molecular states of double quantum dots defined in bilayer graphene are studied with the atomistic tight-binding method and its low-energy continuum approximation. We indicate that the extended electron wave functions have opposite parities on sublattices of the layers and that the ground-state wave-function components change from bonding to antibonding with the interdot distance. In the weak-coupling limit, the one most relevant for quantum dots defined electrostatically, the signatures of the interdot coupling include, for the two-electron ground state, formation of states with symmetric or antisymmetric spatial wave functions split by the exchange energy. In the high-energy part of the spectrum the states with both electrons in the same dot are found with the splitting of energy levels corresponding to simultaneous tunneling of the electron pair from one dot to the other.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406284200005	Publication Date	2017-07-26
	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	6	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145758			Serial	4739
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	Author	Xiao, Y.M.; Xu, W.; Peeters, F.M.; Van Duppen, B.
	Title	Multicomponent plasmons in monolayer MoS₂ with circularly polarized optical pumping			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By making use of circularly polarized light and electrostatic gating, monolayer molybdenum disulfide (ML – MoS2) can form a platform supporting multiple types of charge carriers. They can be discriminated by their spin, valley index, or whether they are electrons or holes. We investigate the collective properties of those charge carriers and are able to identify distinct plasmon modes. We analyze the corresponding dispersion relation, lifetime, and oscillator strength, and calculate the phase relation between the oscillations in the different components of the plasmon modes. All platforms in ML-MoS2 support a long-wavelength root q plasmon branch at zero kelvins. In addition to this, for an n-component system, n-1 distinct plasmon modes appear as acoustic modes with linear dispersion in the long-wavelength limit. These modes correspond to out-of-phase oscillations in the different fermion liquids and have, although being damped, a relatively long lifetime. Additionally, we also find distinct modes at large wave vectors that are more strongly damped by intraband processes.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000406861600001	Publication Date	2017-08-04
	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	; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). B.V.D. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. This work was also supported by the National Natural Science Foundation of China (Grants No. 11574319 and No. 11304272), the Ministry of Science and Technology of China (Grant No. 2011YQ130018), the Department of Science and Technology of Yunnan Province, the Applied Basic Research Foundation of Yunnan Province (2013FD003), and the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145729			Serial	4745
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	Author	Michel, K.H.; Scuracchio, P.; Peeters, F.M.
	Title	Sound waves and flexural mode dynamics in two-dimensional crystals			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	9	Pages	094302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and outof-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000409246200003	Publication Date	2017-09-05
	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	6	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145630			Serial	4751
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	Author	Saberi-Pouya, S.; Vazifehshenas, T.; Salavati-Fard, T.; Farmanbar, M.; Peeters, F.M.
	Title	Strong anisotropic optical conductivity in two-dimensional puckered structures : the role of the Rashba effect			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	7	Pages	075411
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	within the Kubo formalism. We show that the anisotropic Rashba effect caused by an external field significantly changes the magnitude of the spin splitting. Furthermore, we obtain an analytical expression for the longitudinal optical conductivity associated with interband transitions as a function of the frequency for arbitrary polarization angle. We find that the diagonal components of the optical conductivity tensor are direction dependent and the optical absorption spectrum exhibits a strongly anisotropic absorption window. The height and width of this absorption window are very sensitive to the anisotropy of the system. While the height of absorption peak increases with increasing effective mass anisotropy ratio, the peak intensity is larger when the light polarization is along the armchair direction. Moreover, the absorption peak width becomes broader as the density-of-states mass or Rashba interaction is enhanced. These features in the optical absorption spectrum can be used to determine parameters relevant for spintronics.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000407097100005	Publication Date	2017-08-09
	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	16	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145725			Serial	4752
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	Author	Rezaei, M.; Sisakht, E.T.; Fazileh, F.; Aslani, Z.; Peeters, F.M.
	Title	Tight-binding model investigation of the biaxial strain induced topological phase transition in GeCH3			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	8	Pages	085441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We propose a tight-binding (TB) model, that includes spin-orbit coupling (SOC), to describe the electronic properties of methyl-substituted germanane (GeCH3). This model gives an electronic spectrum in agreement with first principle results close to the Fermi level. Using the Z(2) formalism, we show that a topological phase transition from a normal insulator (NI) to a quantum spin Hall (QSH) phase occurs at 11.6% biaxial tensile strain. The sensitivity of the electronic properties of this system on strain, in particular its transition to the topological insulating phase, makes it very attractive for applications in strain sensors and other microelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000408570800004	Publication Date	2017-08-29
	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	10	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:145697			Serial	4755
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	Author	Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M.
	Title	Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	15	Pages	155425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linearlike dependence on the magnetic field while the other LLs exhibit a square-root-like dependence.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000412699800005	Publication Date	2017-10-10
	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	28	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant No. 11574319), and the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146686			Serial	4782
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	Author	Mirzakhani, M.; Zarenia, M.; Vasilopoulos, P.; Ketabi, S.A.; Peeters, F.M.
	Title	Landau levels in biased graphene structures with monolayer-bilayer interfaces			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	12	Pages	125430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electron energy spectrum in monolayer-bilayer-monolayer and in bilayer-monolayer-bilayer graphene structures is investigated and the effects of a perpendicular magnetic field and electric bias are studied. Different types of monolayer-bilayer interfaces are considered as zigzag (ZZ) or armchair (AC) junctions which modify considerably the bulk Landau levels (LLs) when the spectra are plotted as a function of the center coordinate of the cyclotron orbit. Far away from the two interfaces, one obtains the well-known LLs for extended monolayer or bilayer graphene. The LL structure changes significantly at the two interfaces or junctions where the valley degeneracy is lifted for both types of junctions, especially when the distance between them is approximately equal to the magnetic length. Varying the nonuniform bias and the width of this junction-to-junction region in either structure strongly influence the resulting spectra. Significant differences exist between ZZ and AC junctions in both structures. The densities of states (DOSs) for unbiased structures are symmetric in energy whereas those for biased structures are asymmetric. An external bias creates interface LLs in the gaps between the LLs of the unbiased system in which the DOS can be quite small. Such a pattern of LLs can be probed by scanning tunneling microscopy.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411321800003	Publication Date	2017-09-21
	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	6	Open Access
	Notes	; This work was supported by the BOF-UA (Bijzonder Onderzoeks Fonds), the Canadian NSERC through Grant No. OGP0121756 (P.V.), and the Methusalem Program of the Flemish Government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146746			Serial	4787
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	Author	Arsoski, V.V.; Grujić, M.M.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M.
	Title	Normal and skewed phosphorene nanoribbons in combined magnetic and electric fields			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	12	Pages	125434
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The energy spectrum and eigenstates of single-layer black phosphorus nanoribbons in the presence of a perpendicular magnetic field and an in-plane transverse electric field are investigated by means of a tight-binding method, and the effect of different types of edges is examined analytically. A description based on a continuum model is proposed using an expansion of the tight-binding model in the long-wavelength limit. Thewave functions corresponding to the flatband part of the spectrum are obtained analytically and are shown to agree well with the numerical results from the tight-binding method for both narrow (10 nm) and wide (100 nm) nanoribbons. Analytical expressions for the critical magnetic field at which Landau levels are formed and the ranges of wave numbers in the dispersionless flatband segments in the energy spectra are derived. We examine the evolution of the Landau levels when an in-plane lateral electric field is applied, and we determine analytically how the edge states shift withmagnetic field. For wider nanoribbons, the conductance is shown to have a characteristic staircase shape in combined magnetic and electric fields. Some of the stairs in zigzag and skewed armchair nanoribbons originate from edge states that are found in the band gap.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000411572400008	Publication Date	2017-09-25
	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	3.836	Times cited	8	Open Access
	Notes	; This work was supported by Erasmus+, the Serbian Ministry of Education, Science and Technological Development, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146738			Serial	4791
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	Author	Lane, T.L.M.; Andelkovic, M.; Wallbank, J.R.; Covaci, L.; Peeters, F.M.; Fal'ko, V.I.
	Title	Ballistic electron channels including weakly protected topological states in delaminated bilayer graphene			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	4	Pages	045301
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('We show that delaminations in bilayer graphene (BLG) with electrostatically induced interlayer symmetry can provide one with ballistic channels for electrons with energies inside the electrostatically induced BLG gap. These channels are formed by a combination of valley-polarized evanescent states propagating along the delamination edges (which persist in the presence of a strong magnetic field) and standing waves bouncing between them inside the delaminated region (in a strong magnetic field, these transform into Landau levels in the monolayers). For inverted stackings in BLGs on the left and right of the delamination (AB-2ML-BA or BA-2ML-AB, where 2ML indicates two decoupled monolayers of graphene), the lowest-energy ballistic channels are gapless, have linear dispersion, and appear to be weakly topologically protected. When BLG stackings on both sides of the delamination are the same (AB-2ML-AB or BA-2ML-BA), the lowest-energy ballistic channels are gapped, with a gap epsilon(g) scaling as epsilon(g) alpha W-1 with delamination width and epsilon(g) alpha delta(-1) with the on-layer energy difference in the delaminated part of the structure. Depending on the width, delaminations may also support several \u0022higher-energy\u0022 waveguide modes. Our results are based on both the analytical study of the wave matching of Dirac states and tight-binding model calculations, and we analyze in detail the dependence of the delamination spectrum on the electrostatic conditions in the structure, such as the vertical displacement field.'));
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000419772200005	Publication Date	2018-01-11
	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	11	Open Access
	Notes	; This work was funded by EPSRC via EPSRC Grand Engineering Chellenges Grant No. EP/N010345, the Manchester NOWNANO CDT EP/L-1548X, the Flemish Science Foundation (FWO-VI), the European Graphene Flagship project, ERC Synergy grant Hetero2D, and FLAG-ERA project TRANS2DTMD. The authors would like to acknowledge useful discussions with M. Zarenia, S. Slizovskiy, E. McCann, and K. Novesolov. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:148441UA @ admin @ c:irua:148441			Serial	4868
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	Author	Chen, Q.; Li, L.L.; Peeters, F.M.
	Title	Magnetic field dependence of electronic properties of MoS₂ quantum dots with different edges			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	8	Pages	085437
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate the energy spectrum of square, triangular, and hexagonal MoS2 quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS2 QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as a function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decrease with the size of the MoS2 QDs.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000426042800009	Publication Date	2018-02-26
	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	18	Open Access
	Notes	; Q. Chen acknowledges financial support from the (China Scholarship Council (CSC)). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040) and by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042). Additional support from the FLAG-ERA TRANS-2D-TMD is acknowledged. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149905UA @ admin @ c:irua:149905			Serial	4941
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	Author	Wang, W.; Van Duppen, B.; Van der Donck, M.; Peeters, F.M.
	Title	Magnetopolaron effect on shallow-impurity states in the presence of magnetic and intense terahertz laser fields in the Faraday configuration			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	6	Pages	064108
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The magnetopolaron effect on shallow-impurity states in semiconductors is investigated when subjected simultaneously to a magnetic field and an intense terahertz laser field within the Faraday configuration. We use a time-dependent nonperturbative theory to describe electron interactions. The externally applied fields are exactly included via a laser-dressed interaction potential. Through a variational approach we evaluate the binding energy of the shallow-impurity states. We find that the interaction strength of the laser-dressed Coulomb potential can not only be enhanced but also weakened by varying the two external fields. In this way, the binding energy can be tuned by the external fields and red-or blue-shifted with respect to the static binding energy. In the nonresonant polaron region, a magnetopolaron correction that includes the effects of photon process is observed. In the resonant polaron region, moreover, the resonant magnetopolaron effect accompanied by the emission and absorption of a single photon is distinctly observed. This can be modulated to be far away from the reststrahlen band. The intriguing findings of this paper can be observed experimentally and, in turn, provide a way to measure the strength of the electron-phonon interaction.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000426041900004	Publication Date	2018-02-26
	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	9	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China (Grants No. 11404214 and No. 11455015) and the China Scholarship Council (CSC), Anhui Provincial Natural Science Foundation (Grant No. 1408085QA13), Key Projects of Anhui Provincial Department of Education (Grants No. KJ2017A406 and No. KJ2017A401). B.V.D. was financially supported by the Research Science Foundation-Flanders (FWO-Vl) through a postdoctoral fellowship and M.V.d.D. was financially supported by the Research Science Foundation-Flanders (FWO-Vl) through a doctoral fellowship. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149906UA @ admin @ c:irua:149906			Serial	4942
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	Author	Li, L.L.; Peeters, F.M.
	Title	Quantum transport in defective phosphorene nanoribbons : effects of atomic vacancies			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	7	Pages	075414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000424901800006	Publication Date	2018-02-13
	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	30	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the FLAG-ERA TRANS 2D TMD, and by the Chinese Academy of Sciences (CAS). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149255UA @ admin @ c:irua:149255			Serial	4946
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	Author	Van der Donck, M.; Zarenia, M.; Peeters, F.M.
	Title	Strong valley Zeeman effect of dark excitons in monolayer transition metal dichalcogenides in a tilted magnetic field			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	8	Pages	081109
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The dependence of the excitonic photoluminescence (PL) spectrum of monolayer transition metal dichalcogenides (TMDs) on the tilt angle of an applied magnetic field is studied. Starting from a four-band Hamiltonian we construct a theory which quantitatively reproduces the available experimental PL spectra for perpendicular and in-plane magnetic fields. In the presence of a tilted magnetic field, we demonstrate that the dark exciton PL peaks brighten due to the in-plane component of the magnetic field and split for light with different circular polarizations as a consequence of the perpendicular component of the magnetic field. This splitting is more than twice as large as the splitting of the bright exciton peaks in tungsten-based TMDs. We propose an experimental setup that will allow for accessing the predicted splitting of the dark exciton peaks in the PL spectrum.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000425603600001	Publication Date	2018-02-21
	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	21	Open Access
	Notes	; This Rapid Communication was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for MVDD and by the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149913UA @ admin @ c:irua:149913			Serial	4948
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	Author	Cavalcante, L.S.R.; Chaves, A.; Van Duppen, B.; Peeters, F.M.; Reichman, D.R.
	Title	Electrostatics of electron-hole interactions in van der Waals heterostructures			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	12	Pages	125427
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000427983700007	Publication Date	2018-03-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	22	Open Access
	Notes	Discussions with A. Chernikov and A. Raja are gratefully acknowledged. This work has been financially supported by CNPq, through the PRONEX/FUNCAP, PQ, and Science Without Borders programs, and the FWO-CNPq bilateral program between Brazil and Flanders. B.V.D. acknowledges support from the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. D.R.R. was supported by NSF CHE-1464802.			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @c:irua:150835UA @ admin @ c:irua:150835			Serial	4953
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	Author	Nakhaee, M.; Ketabi, S.A.; Peeters, F.M.
	Title	Tight-binding model for borophene and borophane			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	12	Pages	125424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations, we construct a tight-binding (TB) model in the two-centre approximation for borophene and hydrogenated borophene (borophane). The Slater and Koster approach is applied to calculate the TB Hamiltonian of these systems. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals for the different atoms and present the SK coefficients in a nonorthogonal basis set. An anisotropic Dirac cone is found in the band structure of borophane. We derive a Dirac low-energy Hamiltonian and compare the Fermi velocities with that of graphene.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000427983700004	Publication Date	2018-03-21
	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	45	Open Access
	Notes	; Discussions with Dr. Vahid Derakhshan and M. A. M. Keshtan are gratefully acknowledged. This paper is supported by the Methusalem program of the Flemish government and the FLAT-ERA Project TRANS-2D-TMD. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:150836UA @ admin @ c:irua:150836			Serial	4987
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	Author	Li, L.L.; Partoens, B.; Peeters, F.M.
	Title	Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	15	Pages	155424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000430459400005	Publication Date	2018-04-20
	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	26	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752			Serial	4988
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