“Structural properties and melting of a quasi-one dimensional classical Wigner crystal”. Piacente G, Schweigert IV, Betouras JJ, Peeters FM, Solid state communications 128, 57 (2003). http://doi.org/10.1016/S0038-1098(03)00647-1
Abstract: The structural and melting properties of a quasi-one dimensional system of charged particles, interacting through a screened Coulomb potential are investigated. Depending on the density and the screening length, the system crystallizes in different lattice structures. The structural phase transitions between them are of first or second order. The melting of the system is studied through Monte Carlo simulations and reentrant behavior as a function of density is observed as well as evidence of anisotropic melting. (C) 2003 Published by Elsevier Ltd.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 9
DOI: 10.1016/S0038-1098(03)00647-1
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“A mercury-based “1201-0201&rdquo, intergrowth HgBa2La2Cu2O8+x: a 53K superconductor”. Huvé, M, Martin C, Van Tendeloo G, Maignan A, Michel C, Hervieu M, Raveau B, Solid state communications 90, 37 (1994)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.897
Times cited: 7
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“Substitution of mercury for thallium in the 2223 cuprate: the 130K superconductor Tl1.6Hg0.4Ba2Cu3O10-x”. Goutenoire F, Maignan A, Van Tendeloo G, Martin C, Michel C, Hervieu M, Raveau B, Solid state communications 90, 47 (1994)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.897
Times cited: 16
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“Electric field gradient calculations in ZnO samples implanted with 111In(111Cd)”. Abreu Y, Cruz CM, van Espen P, Pérez C, Piñera I, Leyva A, Cabal AE, Solid state communications 152, 399 (2012). http://doi.org/10.1016/J.SSC.2011.12.001
Abstract: A first-principles study of the electric field gradient (EFG) calculated for ideal and In-111(Cd-111) implanted ZnO samples is reported in the present work. The study was made for ZnO ideal hexagonal structures and supercells were introduced in order to consider the possible implantation environments. The calculation was done using the “WIEN2k” code within the density functional theory, the exchange and correlation effects were determined by the GGA approximation. Three possible In-111(Cd-111) implantation configurations were studied, one substitutional incorporation at cation site and two interstitials. The obtained EFG values for the ideal structure and the substitutional site are in good agreement with the experimental reports measured by perturbed angular correlation (PAC) and high precision nuclear magnetic resonance (NMR). Thus, the ascription of substitutional incorporation of In-111(Cd-111) probe atom at the ZnO cation site after annealing was confirmed. (C) 2011 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.SSC.2011.12.001
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“Variation of K X-ray fluorescence cross-sections of Cu, Y and Ba in YBa2Cu3O7-\delta superconductor”. Baltas H, Čevik U, Solid state communications 149, 231 (2009). http://doi.org/10.1016/J.SSC.2008.11.010
Abstract: K X-ray fluorescence cross-sections of Cu, Y and Ba elements were measured in CuO, Y(2)O(3), BaCO(3) Compounds and YBa(2)Cu(3)O(7-delta) superconductor samples (nonreacted agent, calcined and sintered states). A superconductor sample of YBa(2)Cu(3)O(7-delta) was prepared by using a solid-state reaction technique. The samples were excited by gamma rays of energy 59.5 keV from a (241)Am radioisotope source. The Cu, Y and Ba K X-ray intensities counted with a Si(Li) detector were measured in different solid-state conditions. The obtained values of K X-ray fluorescence cross-section were compared with the theoretical values of pure Cu, Y and Ba elements. We found that the K X-ray fluorescence cross-section of Cu, Y and Ba in YBa(2)Cu(3)O(7-delta) sample is changed in different solid-state conditions, depending on the mixture (nonreacted agent), calcined and sintered states. (c) 2008 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.SSC.2008.11.010
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“Tunable effective masses of magneto-excitons in two-dimensional materials”. Chaves A, Peeters FM, Solid State Communications 334, 114371 (2021). http://doi.org/10.1016/J.SSC.2021.114371
Abstract: Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
DOI: 10.1016/J.SSC.2021.114371
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“T4,4,4-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap”. Wang W, Li L, Kong X, Van Duppen B, Peeters FM, Solid state communications 293, 23 (2019). http://doi.org/10.1016/J.SSC.2019.02.001
Abstract: A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 17
DOI: 10.1016/J.SSC.2019.02.001
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“DFT study of the hyperfine parameters and magnetic properties of ZnO doped with 57Fe”. Abreu Y, Cruz CM, Pinera I, Leyva A, Cabal AE, van Espen P, Solid state communications 185, 25 (2014). http://doi.org/10.1016/J.SSC.2014.01.010
Abstract: Magnetic state of Fe-57 implanted and doped ZnO samples have been reported and studied by Mossbauer spectroscopy at different temperatures. The Mossbauer spectra mainly showed four doublets and three sextets, but some ambiguous identification remains regarding the probe site location and influence of defects in the hyperfine and magnetic parameters. In the present work some possible implantation configurations are suggested and evaluated using Monte Carlo simulation and electronic structure calculations within the density functional theory. Various implantation environments were proposed and studied considering the presence of defects. The obtained Fe-57 hyperfine parameters show a good agreement with the reported experimental values for some of these configurations. The possibility of Fe pair formation, as well as a Zn site vacancy stabilization between he second and third neighborhood of the implantation site, is supported. (C) 2014 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.SSC.2014.01.010
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“First-principles study of defects at Σ3 grain boundaries in CuGaSe2”. Saniz R, Bekaert J, Partoens B, Lamoen D, Solid State Communications , 114263 (2021). http://doi.org/10.1016/j.ssc.2021.114263
Abstract: We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.554
Times cited: 1
DOI: 10.1016/j.ssc.2021.114263
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“Extended homologous series of Sn–O layered systems: A first-principles study”. Govaerts K, Partoens B, Lamoen D, Solid state communications 243, 36 (2016). http://doi.org/10.1016/j.ssc.2016.06.006
Abstract: Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Impact Factor: 1.554
Times cited: 10
DOI: 10.1016/j.ssc.2016.06.006
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