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	Author	Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M.
	Title	Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	13	Pages	135302-135302,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000302120100007	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	13	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ;			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:97763			Serial	1479
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	Author	Lavor, I.R.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Macedo, R.; Peeters, F.M.
	Title	Magnetic field induced vortices in graphene quantum dots			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	32	Issue	15	Pages	155501
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The energy spectrum and local current patterns in graphene quantum dots (QD) are investigated for different geometries in the presence of an external perpendicular magnetic field. Our results demonstrate that, for specific geometries and edge configurations, the QD exhibits vortex and anti-vortex patterns in the local current density, in close analogy to the vortex patterns observed in the probability density current of semiconductor QD, as well as in the order parameter of mesoscopic superconductors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000520149200001	Publication Date	2019-12-20
	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	2.7	Times cited	5	Open Access
	Notes	; This work was financially supported by the CAPES foundation and CNPq (Science Without Borders, PQ and FUNCAP/PRONEX programs). ;			Approved	Most recent IF: 2.7; 2020 IF: 2.649
	Call Number	UA @ admin @ c:irua:167670			Serial	6558
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	Author	Hao, Y.L.; Djotyan, A.P.; Avetisyan, A.A.; Peeters, F.M.
	Title	D^- shallow donor near a semiconductor-metal and a semiconductor-dielectric interface			Type	A1 Journal article
	Year	2011	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	23	Issue	11	Pages	115303,1-115313,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The ground state energy and the extent of the wavefunction of a negatively charged donor (D − ) located near a semiconductormetal or a semiconductordielectric interface are obtained. We apply the effective mass approximation and use a variational two-electron wavefunction that takes into account the influence of all image charges that arise due to the presence of the interface, as well as the correlation between the two electrons bound to the donor. For a semiconductormetal interface, the D − binding energy is enhanced for donor positions d > 1.5aB (aB is the effective Bohr radius) due to the additional attraction of the electrons with their images. When the donor approaches the interface (i.e. d < 1.5aB) the D − binding energy drops and eventually it becomes unbound. For a semiconductordielectric (or a semiconductorvacuum) interface the D − binding energy is reduced for any donor position as compared to the bulk case and the system becomes rapidly unbound when the donor approaches the interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000287969200013	Publication Date	2011-03-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	5	Open Access
	Notes	; This work was supported by the Belgian Science Policy (IAP) and the Brazilian Science Foundation CNPq. One of us (AAA) was supported by a fellowship from the Belgian Federal Science Policy Office (IAP). ;			Approved	Most recent IF: 2.649; 2011 IF: 2.546
	Call Number	UA @ lucian @ c:irua:88828			Serial	3528
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	Author	Ferreira, W.P.; Farias, G.A.; Peeters, F.M.
	Title	A two-component mixture of charged particles confined in a channel: melting			Type	A1 Journal article
	Year	2010	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	22	Issue	28	Pages	11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The melting of a binary system of charged particles confined in a quasi-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is anisotropic and different melting temperatures are obtained according to the spatial direction, and the different kinds of particles present in the system. Melting is very different for the single-, two- and four-chain configurations. A temperature induced structural phase transition is found between two different four-chain ordered states which is absent in the mono-disperse system. In the mixed regime, where the two kinds of particles are only slightly different, melting is almost isotropic and a thermally induced homogeneous distribution of the distinct kinds of charges is observed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000279257300023	Publication Date	2010-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	10	Open Access
	Notes	; This work was supported by CNPq, the Flemish Science Foundation (FWO-V1) and the bilateral program between Flanders and Brazil. ;			Approved	Most recent IF: 2.649; 2010 IF: 2.332
	Call Number	UA @ lucian @ c:irua:83862			Serial	3771
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	Author	Oncel, N.; Çakir, D.; Dil, J.H.; Slomski, B.; Landolt, G.
	Title	Angle-resolved synchrotron photoemission and density functional theory on the iridium modified Si(111) surface			Type	A1 Journal article
	Year	2014	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	26	Issue	28	Pages	285501
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The physical and electronic properties of the Ir modified Si(1 1 1) surface have been investigated with the help of angle resolved photoemission spectroscopy and density functional theory. The surface consists of Ir-ring clusters that form a root 7 x root 7 -R19.1 degrees reconstruction. A comparison between the measured and calculated band structure of the system reveals that the dispersions of the projected bulk states and the states originating from '1x1' domains are heavily modified due to Umklapp scattering from the surface Brillouin zone. Density of states calculations show that Ir-ring clusters contribute to the states in the vicinity of the Fermi level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000338830300019	Publication Date	2014-06-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	4	Open Access
	Notes	; This work was partially supported by the National Science Foundation (DMR-1306101), North Dakota EPSCoR office (NSF grant #EPS-814442), the University of North Dakota and the Swiss National Science Foundation. Computer resources used in this work partially provided by Computational Research Center (HPC-Linux cluster) at UND and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ;			Approved	Most recent IF: 2.649; 2014 IF: 2.346
	Call Number	UA @ lucian @ c:irua:118636			Serial	114
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	Author	Kocabas, T.; Cakir, D.; Sevik, C.
	Title	First-principles discovery of stable two-dimensional materials with high-level piezoelectric response			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	11	Pages	115705
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000605852800001	Publication Date	2020-12-15
	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		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:193761			Serial	7971
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	Author	Papp, G.; Peeters, F.M.
	Title	Giant magnetoresistance in a two-dimensional electron gas modulated by magnetic barriers			Type	A1 Journal article
	Year	2004	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	16	Issue	46	Pages	8275-8283
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The temperature-dependent giant magnetoresistance effect is investigated in a magnetically modulated two-dimensional electron gas, which can be realized by depositing two parallel ferromagnets on the top and bottom of a heterostructure. The effective potential for electrons arising for parallel magnetization allows the electrons to resonantly tunnel through the magnetic barriers, while this is excluded in the anti-parallel situation. Such a discrepancy results in a giant magnetoresistance ratio (MRR), which can be up to 10(31)%. The MRR shows a strong dependence on temperature, but our study indicates that for realistic parameters for a GaAs heterostructure the effect can be as high as 10(4)% at 4 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000225706000017	Publication Date	2004-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	69	Open Access
	Notes				Approved	Most recent IF: 2.649; 2004 IF: 2.049
	Call Number	UA @ lucian @ c:irua:103718			Serial	1338
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	Author	Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T.
	Title	Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	1	Pages	015501
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000577217600001	Publication Date	2020-09-14
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:193762			Serial	8425
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	Author	Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M.
	Title	Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	9	Pages	095503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000599465000001	Publication Date	2020-11-25
	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	3	Open Access	OpenAccess
	Notes	; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:174953			Serial	6687
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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	Vanherck, J.; Sorée, B.; Magnus, W.
	Title	Anisotropic bulk and planar Heisenberg ferromagnets in uniform, arbitrarily oriented magnetic fields			Type	A1 Journal article
	Year	2018	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	30	Issue	27	Pages	275801
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Today, further downscaling of mobile electronic devices poses serious problems, such as energy consumption and local heat dissipation. In this context, spin wave majority gates made of very thin ferromagnetic films may offer a viable alternative. However, similar downscaling of magnetic thin films eventually enforces the latter to operate as quasi-2D magnets, the magnetic properties of which are not yet fully understood, especially those related to anisotropies and external magnetic fields in arbitrary directions. To this end, we have investigated the behaviour of an easy-plane and easy-axis anisotropic ferromagnet-both in two and three dimensions-subjected to a uniform magnetic field, applied along an arbitrary direction. In this paper, a spin-1/2 Heisenberg Hamiltonian with anisotropic exchange interactions is solved using double-time temperature-dependent Green's functions and the Tyablikov decoupling approximation. We determine various magnetic properties such as the Curie temperature and the magnetization as a function of temperature and the applied magnetic field, discussing the impact of the system's dimensionality and the type of anisotropy. The magnetic reorientation transition taking place in anisotropic Heisenberg ferromagnets is studied in detail. Importantly, spontaneous magnetization is found to be absent for easy-plane 2D spin systems with short range interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000434980600001	Publication Date	2018-05-21
	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		Open Access
	Notes	; ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:151945UA @ admin @ c:irua:151945			Serial	5012
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	Author	Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.
	Title	Surface correlation effects in two-band strongly correlated slabs			Type	A1 Journal article
	Year	2014	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	26	Issue	7	Pages	075601-75609
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000330719500009	Publication Date	2014-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	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) and the Methusalem program of the Flemish government. One of us (LC) is a postdoctoral fellow of the FWO-Vl. ;			Approved	Most recent IF: 2.649; 2014 IF: 2.346
	Call Number	UA @ lucian @ c:irua:115723			Serial	3395
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	Author	Varley, J.B.; Peelaers, H.; Janotti, A.; van de Walle, C.G.
	Title	Hydrogenated cation vacancies in semiconducting oxides			Type	A1 Journal article
	Year	2011	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	23	Issue	33	Pages	334212,1-334212,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations we have studied the electronic and structural properties of cation vacancies and their complexes with hydrogen impurities in SnO2, In2O3 and β-Ga2O3. We find that cation vacancies have high formation energies in SnO2 and In2O3 even in the most favorable conditions. Their formation energies are significantly lower in β-Ga2O3. Cation vacancies, which are compensating acceptors, strongly interact with H impurities resulting in complexes with low formation energies and large binding energies, stable up to temperatures over 730 °C. Our results indicate that hydrogen has beneficial effects on the conductivity of transparent conducting oxides: it increases the carrier concentration by acting as a donor in the form of isolated interstitials, and by passivating compensating acceptors such as cation vacancies; in addition, it potentially enhances carrier mobility by reducing the charge of negatively charged scattering centers. We have also computed vibrational frequencies associated with the isolated and complexed hydrogen, to aid in the microscopic identification of centers observed by vibrational spectroscopy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000294060600014	Publication Date	2011-08-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	125	Open Access
	Notes	; We gratefully acknowledge useful discussions with M D Mc-Cluskey, O Bierwagen and J Speck. The work was supported by the NSF MRSEC Program (DMR05-20415), the Flemish Science Foundation (FWO-VI), the Belgian American Educational Foundation, and by Saint-Gobain Research, and made use of computing facilities at CNSI (NSF grant No. CHE-0321368), TeraGrid and TACC (NSF grant No. DMR070072N), and NERSC (DOE Office of Science Contract No. DE-AC02-05CH11231). ;			Approved	Most recent IF: 2.649; 2011 IF: 2.546
	Call Number	UA @ lucian @ c:irua:92415			Serial	1534
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	Author	Mukhopadhyay, S.; Peeters, F.M.
	Title	The pinning effect in a parabolic quantum dot			Type	A1 Journal article
	Year	2002	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	14	Issue	34	Pages	8005-8010
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using improved Wigner-Brillouin perturbation theory we study resonant electron-phonon interaction in a semiconductor quantum dot. We predict pinning of the excited energy levels to the ground state level plus one optical phonon as a function of the strength of the confinement potential. This effect should be observable through optical spectroscopic measurements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000178051800022	Publication Date	2002-09-17
	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	4	Open Access
	Notes				Approved	Most recent IF: 2.649; 2002 IF: 1.775
	Call Number	UA @ lucian @ c:irua:102824			Serial	3591
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	Author	González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M.
	Title	Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	14	Pages	145803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626453600001	Publication Date	2021-04-07
	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	OpenAccess
	Notes				Approved	Most recent IF: 2.649
	Call Number	CMT @ cmt @c:irua:177483			Serial	6755
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	Author	Lajevardipour, A.; Neek-Amal, M.; Peeters, F.M.
	Title	Thermomechanical properties of graphene : valence force field model approach			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	17	Pages	175303-175303,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (vertical bar epsilon vertical bar (sic) 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against pi-pi misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young's modulus at room temperature 350 +/- 3.15 N m(-1), which is in good agreement with experimental results (340 +/- 50 N m(-1)) and with ab initio results (322-353) N m(-1); (v) molar heat capacity is estimated to be 24.64 J mol(-1) K-1 which is comparable with the Dulong-Petit value, i. e. 24.94 J mol(-1) K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Gruneisen parameter is estimated to be 0.64.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000303499700012	Publication Date	2012-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	29	Open Access
	Notes	; We acknowledge helpful comments by V Perebeinos, S Costamagna, A Fasolino and J H Los. This work was supported by the Flemish science foundation (FWO-Vl) and the Belgium Science Policy (IAP). ;			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:99123			Serial	3639
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	Author	Masir, M.R.; Vasilopoulos, P.; Peeters, F.M.
	Title	Kronig-Penney model of scalar and vector potentials in graphene			Type	A1 Journal article
	Year	2010	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	22	Issue	46	Pages	465302,1-465302,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider a one-dimensional (1D) superlattice (SL) on graphene consisting of very high and very thin (δ-function) magnetic and potential barriers with zero average potential and zero magnetic field. We calculate the energy spectrum analytically, study it in different limiting cases, and determine the condition under which an electron beam incident on an SL is highly collimated along its direction. In the absence of the magnetic SL the collimation is very sensitive to the value of W/Ws and is optimal for W/Ws = 1, where W is the distance between the positive and negative barriers and L = W + Ws is the size of the unit cell. In the presence of only the magnetic SL the collimation decreases and the symmetry of the spectrum around ky is broken for W/W_s\neq 1 . In addition, a gap opens which depends on the strength of the magnetic field. We also investigate the effect of spatially separated potential and magnetic δ-function barriers and predict a better collimation in specific cases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000283838800004	Publication Date	2010-11-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	41	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the Canadian NSERC Grant No. OGP0121756. ;			Approved	Most recent IF: 2.649; 2010 IF: 2.332
	Call Number	UA @ lucian @ c:irua:85807			Serial	1767
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	Author	Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M.
	Title	Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters			Type	A1 Journal article
	Year	2009	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	21	Issue	15	Pages	155301,1-155301,7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000264708600007	Publication Date	2009-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.649; 2009 IF: 1.964
	Call Number	UA @ lucian @ c:irua:76412			Serial	1384
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	Author	Lebedev, N.; Stehno, M.; Rana, A.; Gauquelin, N.; Verbeeck, J.; Brinkman, A.; Aarts, J.
	Title	Inhomogeneous superconductivity and quasilinear magnetoresistance at amorphous LaTiO₃/SrTiO₃ interfaces			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	33	Issue	5	Pages	055001
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	We have studied the transport properties of LaTiO3/SrTiO3 (LTO/STO) heterostructures. In spite of 2D growth observed in reflection high energy electron diffraction, transmission electron microscopy images revealed that the samples tend to amorphize. Still, we observe that the structures are conducting, and some of them exhibit high conductance and/or superconductivity. We established that conductivity arises mainly on the STO side of the interface, and shows all the signs of the two-dimensional electron gas usually observed at interfaces between STO and LTO or LaAlO3, including the presence of two electron bands and tunability with a gate voltage. Analysis of magnetoresistance (MR) and superconductivity indicates the presence of spatial fluctuations of the electronic properties in our samples. That can explain the observed quasilinear out-of-plane MR, as well as various features of the in-plane MR and the observed superconductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000588209300001	Publication Date	2020-10-14
	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	2.7	Times cited	1	Open Access	OpenAccess
	Notes	; NL and JA gratefully acknowledge the financial support of the research program DESCO, which is financed by the Netherlands Organisation for Scientific Research (NWO). The authors thank J Jobst, S Smink, K Lahabi and G Koster for useful discussion. ;			Approved	Most recent IF: 2.7; 2020 IF: 2.649
	Call Number	UA @ admin @ c:irua:173679			Serial	6545
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	Author	Rakhimov, K.Y.; Chaves, A.; Farias, G.A.; Peeters, F.M.
	Title	Wavepacket scattering of Dirac and Schrödinger particles on potential and magnetic barriers			Type	A1 Journal article
	Year	2011	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	23	Issue	27	Pages	275801,1-275801,16
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the dynamics of a charged particle moving in a graphene layer and in a two-dimensional electron gas, where it obeys the Dirac and the Schrödinger equations, respectively. The charge carriers are described as Gaussian wavepackets. The dynamics of the wavepackets is studied numerically by solving both quantum-mechanical and relativistic equations of motion. The scattering of such wavepackets by step-like magnetic and potential barriers is analysed for different values of wavepacket energy and width. We find: (1) that the average position of the wavepacket does not coincide with the classical trajectory, and (2) that, for slanted incidence, the path of the centre of mass of the wavepacket does not have to penetrate the barrier during the scattering process. Trembling motion of the charged particle in graphene is observed in the absence of an external magnetic field and can be enhanced by a substrate-induced mass term.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000291993600009	Publication Date	2011-06-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	32	Open Access
	Notes	; Discussions with A Matulis are gratefully acknowledged. KR is beneficiary of a mobility grant from the Belgian Federal Science Policy Office, co-funded by the European Commission and was supported in part by a grant of the Third World Academy of Sciences (ref. 09-188 RG/PHYS/AS-I). In addition, this work was financially supported by CNPq, under contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, the joint project CNPq-FWO, the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 2.649; 2011 IF: 2.546
	Call Number	UA @ lucian @ c:irua:90880			Serial	3908
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	Author	Silva, F.C.O.; Menezes, R.M.; Cabral, L.R.E.; de Souza Silva, C.C.
	Title	Formation and stability of conformal spirals in confined 2D crystals			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physics-Condensed Matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	32	Issue	50	Pages	505401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the ground-state and dynamical properties of nonuniform two-dimensional (2D) clusters of long-range interacting particles. We demonstrate that, when the confining external potential is designed to produce an approximate 1/ r 2 density profile, the particles crystallize into highly ordered structures featuring spiral crystalline lines. Despite the strong inhomogeneity of the observed configurations, most of them are characterized by small density of topological defects, typical of conformal crystals, and the net topological charge induced by the simply-connected geometry of the system is concentrated near the cluster center. These crystals are shown to be robust with respect to thermal fluctuations up to a certain threshold temperature, above which the net charge is progressively redistributed from the center to the rest of the system and the topological order is lost. The crystals are also resilient to the shear stress produced by a small nonuniform azimuthal force field, rotating as a rigid body (RB). For larger forces, topological defects proliferate and the RB rotation gives place to plastic flow.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2020-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record
	Impact Factor	2.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.7; 2020 IF: 2.649
	Call Number	UA @ admin @ c:irua:191093			Serial	7978
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	Author	Neek-Amal, M.; Peeters, F.M.
	Title	Buckled circular monolayer graphene : a graphene nano-bowl			Type	A1 Journal article
	Year	2011	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	23	Issue	4	Pages	045002-045002,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain (~0.4%) it buckles and bends into a new bowl-like shape. Young's modulus is calculated from the linear relation between stress and strain before the buckling threshold, which is in agreement with experimental results. The prediction of elasticity theory for the buckling threshold of a radially stressed plate is presented and its results are compared to the one of our atomistic simulation. The Jarzynski equality is used to estimate the difference between the free energy of the non-compressed states and the buckled states. From a calculation of the free energy we obtain the optimum radius for which the system feels the minimum boundary stress.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000286142800003	Publication Date	2010-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	27	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 2.649; 2011 IF: 2.546
	Call Number	UA @ lucian @ c:irua:88043			Serial	259
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	Author	Petrovic, M.D.; Peeters, F.M.; Chaves, A.; Farias, G.A.
	Title	Conductance maps of quantum rings due to a local potential perturbation			Type	A1 Journal article
	Year	2013	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	25	Issue	49	Pages	495301-495309
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the phi(0) periodic Aharonov-Bohm oscillation pattern into a phi(0)/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000327181400002	Publication Date	2013-11-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	12	Open Access
	Notes	; This work was supported by the Methusalem programme of the Flemish government, the CNPq-FWO bilateral programme and PNPD and FUNCAP/PRONEX grants. ;			Approved	Most recent IF: 2.649; 2013 IF: 2.223
	Call Number	UA @ lucian @ c:irua:112694			Serial	478
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	Author	Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B.
	Title	Perovskite transparent conducting oxides : an ab initio study			Type	A1 Journal article
	Year	2013	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	25	Issue	41	Pages	415503
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000324920400011	Publication Date	2013-09-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	17	Open Access
	Notes	FWO;Hercules			Approved	Most recent IF: 2.649; 2013 IF: 2.223
	Call Number	UA @ lucian @ c:irua:110495			Serial	2574
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	Author	Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B.
	Title	Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	24	Issue	20	Pages	205503-205503,9
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000303507100009	Publication Date	2012-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	113	Open Access
	Notes	Iwt; Fwo			Approved	Most recent IF: 2.649; 2012 IF: 2.355
	Call Number	UA @ lucian @ c:irua:98222			Serial	1017
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	Author	Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The quasiparticle band structure of zincblende and rocksalt ZnO			Type	A1 Journal article
	Year	2010	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	22	Issue	12	Pages	125505,1-125505,7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000275496600010	Publication Date	2010-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	53	Open Access
	Notes	Iwt; Fwo; Bof-Nio			Approved	Most recent IF: 2.649; 2010 IF: 2.332
	Call Number	UA @ lucian @ c:irua:81531			Serial	2802
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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	Simchi, H.; Simchi, M.; Fardmanesh, M.; Peeters, F.M.
	Title	Phase transition and field effect topological quantum transistor made of monolayer MoS₂			Type	A1 Journal article
	Year	2018	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	30	Issue	23	Pages	235303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study topological phase transitions and topological quantum field effect transistor in monolayer molybdenum disulfide (MoS2) using a two-band Hamiltonian model. Without considering the quadratic (q(2)) diagonal term in the Hamiltonian, we show that the phase diagram includes quantum anomalous Hall effect, quantum spin Hall effect, and spin quantum anomalous Hall effect regions such that the topological Kirchhoff law is satisfied in the plane. By considering the q(2) diagonal term and including one valley, it is shown that MoS2 has a non-trivial topology, and the valley Chern number is non-zero for each spin. We show that the wave function is (is not) localized at the edges when the q(2) diagonal term is added (deleted) to (from) the spin-valley Dirac mass equation. We calculate the quantum conductance of zigzag MoS2 nanoribbons by using the nonequilibrium Green function method and show how this device works as a field effect topological quantum transistor.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000432821600001	Publication Date	2018-04-26
	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	2	Open Access
	Notes	; ;			Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:151457UA @ admin @ c:irua:151457			Serial	5035
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