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Journal of Physics. Condensed Matter: An Institute of Physics Journal

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https://www.readbyqxmd.com/read/28738023/cluster-assembly-route-to-a-novel-octagonal-two-dimensional-zno-monolayer
#1
Prashant V Gaikwad, Pradeep K Pujari, Sudip Chakroborty, Anjali Kshirsagar
To explore the possibility of cluster assembly resulting in a two-dimensional (2D) stable monolayer of ZnO, a systematic study is performed on the structural evolution of bare and passivated stoichiometric clusters of [Formula: see text] [Formula: see text], [Formula: see text], using density-functional-theory-based first principles electronic structure calculations. The changes in hybridization are investigated with the aid of the site-projected partial density of states and partial charge density, while the effect of passivation and size on the ionicity of the cluster is studied using Bader charge analysis...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737502/intrinsic-plasmaron-in-warm-graphene
#2
Daqing Liu, Shueyue Chen, Shengli Zhang, Ning Ma
Basing on a self-consistent method, we predict theoretically that there exists intrinsic plasmaron in graphene at nonzero temperature and it is a well defined mode, as shown by the result of Landau damping. We find that there are sharp differences between the discussed system and the QCD/QED system. Firstly, the thermal mass is proportional to α<sub>g</sub><sup>3/4</sup>T but not α<sub>g</sub>T. Secondly, at long wavelength region, the fermion channel and plasmaron channel are nearly degenerate and furthermore, the energy difference between fermion and plasmaron becomes more and more larger with increasing q at the region q>q<sub>c</sub>...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737500/quantum-transport-across-van-der-waals-domain-walls-in-bilayer-graphene
#3
Hasan Mohammed Abdullah, Ben Van Duppen, Mohammad Zarenia, Hocine Bahlouli, Francois M Peeters
Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different van der Waals inter-layer coupling. Here we investigate how the presence of these domains affect the transport properties of bilayer graphene. We derive analytical expressions for the transmission probability, and the corresponding conductance, across walls separating different inter-layer coupling domains. We find that the transmission can exhibit a valley-dependent layer asymmetry and that the domain walls have a considerable effect on the chiral tunnelling properties of the charge carriers...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737499/tunable-indirect-direct-transition-of-few-layer-snse-via-interface-engineering
#4
Hansika Iroshini Sirikumara, Thushari Jayasekera
Tin Selenide (SnSe) is one of the best thermoelectric materials reported to date. The possibility of growing few-layer SnSe helped boost the interest in this long-known, earth abundant material. Pristine SnSe in bulk, mono- and few-layer forms are reported to have indirect electronic bandgaps. Possible indirect-direct transition in SnSe is attractive for its optoelectronic-related applications. Based on the results from first principles Density Functional Theory (DFT) calculations, we carefully analyzed electronic band structures of bulk, and bilayer SnSe with various interlayer stackings...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737167/polymer-models-with-optimal-good-solvent-behavior
#5
Giuseppe D'Adamo, Andrea Pelissetto
We consider three different continuum polymer models, that all depend on a tunable parameter r that determines the strength of the excluded-volume interactions. In the first model chains are obtained by concatenating hard spherocylinders of height b and diameter rb (we call them thick self-avoiding chains). The other two models are generalizations of the tangent hard-sphere and of the Kremer-Grest models. We show that, for a specific value r^*, all models show an optimal behavior: asymptotic long-chain behavior is observed for relatively short chains...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737166/direct-afm-observation-of-individual-micelles-tile-decorations-and-tiling-rules-of-a-dodecagonal-liquid-quasicrystal
#6
Rui-Bin Zhang, Xiang-Bing Zeng, Goran Ungar
We performed an atomic force microscopy study of the dendron-based dodecagonal quasicrystal, the material that had been reported in 2004 as the first soft quasicrystal. We succeeded in orienting the 12-fold axis perpendicular to the substrate, which allowed imaging of the quasiperiodic xy plane. Thus for the first time we could obtain direct real-space information not only on the arrangement of the tiles, but also on their "decorations" by the individual spherical micelles or "nanoatoms". The high-resolution patterns recorded confirm the square-triangle tiling, but the abundance of the different nodes corresponds closely to random tiling rather than to any inflation rule...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737165/local-integrals-of-motion-in-the-two-site-anderson-hubbard-model
#7
Rachel Wortis, Malcolm P Kennett
It has been proposed that the states of fully many-body localized systems can be described in terms of conserved local pseudospins. Due to the multitude of ways to define these, the explicit identification of the optimally local pseudospins in specific systems is non-trivial. Given continuing intense interest in the role of disorder in strongly correlated systems, we consider the disordered Hubbard model. By studying a small system we provide concrete examples of the form of local integrals of motion in the Anderson-Hubbard model...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28737161/linbo-sub-3-sub-surfaces-from-a-microscopic-perspective
#8
Simone Sanna, Wolf Gero Schmidt
A large number of oxides has been investigated in the last twenty years as possible new materials for various applications ranging from opto-electronics to heterogeneous catalysis. In this context, ferroelectric oxides are particularly promising. The electric polarization plays a crucial role at many oxide surfaces, and it largely determines their physical and chemical properties. Ferroelectrics offer in addition the possibility to control/switch the electric polarization and hence the surface chemistry, allowing for the realization of domain-engineered nanoscale devices such as molecular detectors or highly efficient catalysts...
July 24, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28731425/high-performance-electronic-transport-in-the-plane-of-3d-type-ii-dirac-semimetals
#9
Yanfeng Ge, Wenhui Wan, Yong Liu, Ying Zhang
Recently, type-II Dirac fermion, a new topological state, is proposed in the Al3V family. It breaks the Lorentz symmetry and has unique physical properties. We use the first-principles calculations to investigate the elec- tronic transport limited by the phonon scattering. The electronic resistivity in the xy plane is estimated to be 24.1 μΩ·cm for Al3V and is much lower than that along z direction. The heavy electronic effective mass a- long z direction and the main electron-phonon coupling, originating from the phonon modes vibrating along z direction, lead to the anisotropic electronic transport, which is also found in other members of Al3V family...
July 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28731424/separation-of-atomic-scale-spin-contrast-on-nio-001-by-magnetic-resonance-force-microscopy
#10
Eiji Arima, Yoshitaka Naitoh, Yanjun Li, Yasuhiro Sugawara
In magnetic exchange force microscopy, images contain the topographic contrast mixed with the spin contrast on the sample surface. In this study, we propose a new method of magnetic resonance force microscopy using ferromagnetic resonance to extract only the spin contrast. In this method, the magnetization of a magnetic cantilever is modulated by ferromagnetic resonance to separate the spin contrast and topographic contrast. We succeeded in obtaining a spin image of Ni atoms on a NiO (001) surface. Furthermore, we successfully detected the superexchange interaction between the tip apex atom and the second layer of Ni atoms...
July 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28731423/magnetic-properties-of-monoclinic-lanthanide-metaborates-i-ln-i-bo-sub-2-sub-sub-3-sub-i-ln-i-pr-nd-gd-tb
#11
Paromita Mukherjee, Emma Suard, S E Dutton
The bulk magnetic properties of the lanthanide metaborates, <i>Ln</i>(BO<sub>2</sub>)<sub>3</sub>, <i>Ln</i> = Pr, Nd, Gd, Tb are studied using magnetic susceptibility, heat capacity and isothermal magnetisation measurements. They crystallise in a monoclinic structure containing chains of magnetic <i>Ln</i><sup>3+</sup> and could therefore exhibit features of low-dimensional magnetism and frustration. Pr(BO<sub>2</sub>)<sub>3</sub> is found to have a non-magnetic singlet ground state...
July 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28730996/correspondence-between-the-electronic-structure-and-phase-separation-in-a-k-doped-fese-system
#12
Chen Liu, Jia Li Zhao, Jia-Ou Wang, Hai-Jie Qian, Rui Wu, Huan-Hua Wang, Nian Zhang, Kurash Ibrahim
Phase separated potassium intercalated FeSe thin films have been synthesized by pulsed laser deposition (PLD). The coexistence of FeSe phase and 245 phase was investigated both by x-ray photoemission spectroscopy (XPS) and X-ray diffraction (XRD). The volume ratio of these two phases is sensitive to temperatures and amount of extra potassium dosing. The XPS and ultraviolet photoelectron spectroscopy (UPS) results indicated that these two phases shows the different hybridization strength between adjacent Fe layer and Se layer...
July 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28726683/canonical-ensemble-extended-lagrangian-born-oppenheimer-molecular-dynamics-for-the-linear-scaling-density-functional-theory
#13
Teruo Hirakawa, Teppei Suzuki, David R Bowler, Tsuyoshi Miyazaki
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nosé-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a linear scaling density functional theory (DFT) approach. An integration scheme for this canonical-ensemble extended Lagrangian BOMD is developed and discussed in the context of the Liouville operator formulation. Linear scaling DFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulk silicon and silicon carbide systems to evaluate our integration scheme...
July 20, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28726675/sensitivity-of-magnetic-properties-to-chemical-pressure-in-lanthanide-garnets-i-ln-i-sub-3-sub-i-a-i-sub-2-sub-i-x-i-sub-3-sub-o-sub-12-sub-i-ln-i-gd-tb-dy-ho-i-a-i-ga-sc-in-te-i-x-i-ga-al-li
#14
Paromita Mukherjee, Alice C Sackville Hamilton, Hugh F J Glass, S E Dutton
A systematic study of the structural and magnetic properties of three-dimensionally frustrated lanthanide garnets <i>Ln</i><sub>3</sub><i>A</i><sub>2</sub><i>X</i><sub>3</sub>O<sub>12</sub>, <i>Ln</i> = Gd, Tb, Dy, Ho, <i>A</i> = Ga, Sc, In, Te, <i>X</i> = Ga, Al, Li is presented. Garnets with <i>Ln</i> = Gd show magnetic behaviour consistent with isotropic Gd<sup>3+</sup> spins; no magnetic ordering is observed for <i>T</i> ≥ 0...
July 20, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28726672/the-influence-of-surface-potential-on-the-optical-switching-of-spiropyran-self-assembled-monolayers
#15
Tobias Garling, Yujin Tong, Tamim Darwish, Martin Wolf, R Kramer Campen
Surfaces whose macroscopic properties can be switched by light are potentially useful in a wide variety of applications. One such promising application is electrochemical sensors that can be gated by optically switching the electrode <i>on</i> or <i>off</i>. One way to make such a switchable electrode is by depositing a self-assembled monolayer of bistable, optically switchable molecules onto an electrode surface. Quantitative application of any such sensor requires understanding how changes in interfacial field affect the composition of photostationary states, <i>i...
July 20, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28722690/terahertz-magnetoplasmon-polaritons-with-nonlocal-corrections-for-lossy-two-dimensional-electron-gas-in-gan-based-heterostructures
#16
Lei Cao, Qiang Fu, Bang Wu, Yongqian Xiong
The high electron concentration in GaN-based heterostructures necessitate the consideration of nonlocal corrections in the magnetoconductivity for the study of magnetoplasmon-polaritons (MPPs) in the lossy two dimensional electron gas (2DEG) system with grating couplers. With the complete set of Maxwell equations, the complex dispersion frequency and absorption spectrum are calculated numerically at different magnetic field (B<sub>max</sub> = 10 T) and plasmon wavevectors (k<sub>max</sub> = 5×10<sup>7</sup> m<sup>-1</sup>)...
July 19, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28722689/compressed-h-sub-3-sub-s-inter-sublattice-coulomb-coupling-in-a-high-i-t-i-sub-c-sub-superconductor
#17
Dale R Harshman, Anthony T Fiory
Upon thermal annealing at or above room temperature (RT) and at high hydrostatic pressure <i>P</i> ~ 155 GPa, sulfur trihydride H<sub>3</sub>S exhibits a measured maximum superconducting transition temperature <i>T</i><sub>C</sub> ~ 200 K. Various theoretical frameworks incorporating strong electron-phonon coupling and Coulomb repulsion have reproduced this record-level <i>T</i><sub>C</sub>. Of particular relevance is that experimentally observed H-D isotopic correlations among <i>T</i><sub>C</sub>, <i>P</i>, and annealed order indicate an H-D isotope effect exponent α limited to values ≤ 0...
July 19, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28722688/spin-dependent-seebeck-effects-in-a-graphene-superlattice-p-n-junction-with-different-shapes
#18
Benhu Zhou, Benliang Zhou, Yagang Yao, Guanghui Zhou, Ming Hu
We theoretically calculate spin-dependent transmission probability and spin Seebeck coefficient for a zigzagedge graphene nanoribbon (ZGNR) p-n junction with periodically attached stubs under a perpendicular magnetic field and a ferromagnetic insulator. By using the nonequilibrium Green's function (NEGF) method combining with the tight-binding Hamiltonian, it is demonstrated that, the spin-dependent transmission probability and spin Seebeck coefficient for two types of superlattices can be modulated by the potential drop, the magnetization strength, the number of periods of the superlattice, the strength of the perpendicular magnetic field, and the Anderson disorder strength...
July 19, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28722687/a-comprehensive-study-of-piezomagnetic-response-in-crps-sub-4-sub-monolayer-mechanical-electronic-properties-and-magnetic-ordering-under-strains
#19
Minwoong Joe, Hosik Lee, Mustafa Menderes Alyoruk, Jinhwan Lee, Sung Youb Kim, Changgu Lee, Jun Hee Lee
We performed first-principles calculations to investigate the magnetic, mechanical and electronic properties of the tetrachalcogenide CrPS4. Although bulk CrPS4 has been shown to exhibit a low-dimensional antiferromagnetic (AFM) ground state where ferromagnetic (FM) Cr-chains are coupled antiferromagnetically, our calculations indicated that the monolayer can be transformed to an FM material by applying a uniaxial tensile strain of ≥4% along the FM Cr-chain direction. The AFM-to-FM transition is explained to be driven by an increase of the exchange interaction induced by a decrease in the distance between the FM Cr-chains...
July 19, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28722686/on-the-performance-of-natural-orbital-functional-approximations-in-hubbard-model
#20
Ion Mitxelena, Mario Piris, Mauricio Antonio Rodríguez Mayorga
Strongly correlated materials are now under intense development, and Natural Orbital Functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matrix functional approximations). Our findings highlight the importance of imposing ensemble N -representability conditions in order to obtain consistent results in systems with either weak or strong electronic correlation, such as the Hubbard system with a varying two-particle interaction parameter...
July 19, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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