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

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https://www.readbyqxmd.com/read/30658348/optical-properties-and-lattice-dynamics-of-a-novel-allotrope-of-orthorhombic-elemental-germanium
#1
A P Litvinchuk, Vladimir I Gavrilenko, Zhongjia Tang, Arnold Guloy
Optical and vibrational properties of a novel allotrope of elemental germanium Ge(oP32),
 which crystallizes in the structure corresponding to the orthorhombic space group P$bcm$,
 are studied experimentally by means of absorption and polarized Raman scattering measurements
 and theoretically using the first principles Density Functional Theory.
 Material is found to be a direct band gap semiconductor with E$_g$ = 0.33~eV.
 Out of theoretically predicted 48 Raman-active modes, 27 are observed
 in the spectra and assigned to the specific lattice eigenmodes
 of the crystal based on their symmetry and a comparison with the results of
 first principles lattice dynamics calculations...
January 18, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30658346/magnetic-orders-and-origin-of-exchange-bias-in-co-clusters-embedded-oxide-nanocomposite-films
#2
Hui Li, Changan Wang, Danying Li, Pia Homm, Mariela Menghini, Jean-Pierre Locquet, Chris Van Haesendonck, Margriet van Bael, Shuang Chen Ruan, Yujia Zeng
Magnetic nanoparticles embedded oxide semiconductors are interesting candidates for spintronics in view of combining ferromagnetic (FM) and semiconducting properties. In this work, Co-ZnO and Co-V2O3 nanocomposite thin films are synthesized by Co ion implantation in crystalline thin films. Magnetic orders vary with the implantation fluence in Co-ZnO, where superparamagnetic (SPM) order appears in the low-fluence films (2×1016 and 4×1016 ions/cm2) and FM order coexists with the SPM phase in high-fluence films (1×1017 ions/cm2)...
January 18, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30658343/unusual-exchange-bias-in-sr-sub-2-sub-feiro-sub-6-sub-la-sub-0-67-sub-sr-sub-0-33-sub-mno-sub-3-sub-multilayer
#3
Kishor Chandra Kharkwal, Rachna Chaurasia, Ashim Kumar Pramanik
Here, we study an interface induced magnetic properties in 3$d$-5$d$ based superlattice made of La$_{0.67}$Sr$_{0.33}$MnO$_3$ and double perovskite Sr$_2$FeIrO$_6$, respectively. Bulk LSMO is metallic and shows ferromagnetic (FM) ordering above room temperature. In contrast, bulk SFIO is an antiferromagnet (AFM) with N$\acute{e}$el temperature around 45 K ($T_N$) and exhibits an insulating behavior. Two set of superlattices have been grown on SrTiO$_3$ (100) crystal with varying thickness of FM LSMO layer. Superlattice with equal thickness of La$_{0...
January 18, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30654357/the-mirror-asymmetry-induced-nontrivial-properties-of-polar-wsse-mosse-heterostructures
#4
Yuanyuan Wang, Wei Wei, Baibiao Huang, Ying Dai
Janus MoSSe and WSSe as new members to the family of transitional metal dichalcogenides (TMDCs) present intriguing properties that absent in its parent MX2 (M = Mo, W; X = S, Se, Te) monolayers due to the out-of-plane mirror asymmetry. For WSSe/MoSSe van der Waals (vdW) heterostructures, intralayer/interlayer potential drops lead to significantly larger band offset than MX2 heterobilayers, ensuring the long lifetimes for valley polarized interlayer excitons. Regard to the spin-valley-layer locking effects in WSSe/MoSSe vdW heterostructures, the band offset larger than the Zeeman-type spin splitting guarantees effective interlayer hopping and, therefore, large degree of valley polarization...
January 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30654355/the-effects-of-confinement-in-pores-built-of-folded-graphene-sheets-on-the-equilibrium-of-nitrogen-monoxide-dimerisation-reaction
#5
Sylwester Furmaniak, P A Gauden, Andrzej Patrykiejew, Radosław Miśkiewicz, Piotr Kowalczyk
In the current work we have used reactive Monte Carlo simulations to systematically study the effects of graphene folding on equilibria of NO dimerisation occurring at isolated surfaces and in porous networks built of corrugated graphene sheets. It has been demonstrated that the folding of isolated graphene sheets significantly improves the yield of reactions occurring on their surface. Then, it has also been shown that in slit-like pores formed by the folded graphene sheets the reaction yield depends on the corrugation and arrangement of the pore walls...
January 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30654354/pressure-tuning-of-iron-based-superconductor-ca-sub-10-sub-pt-sub-3-sub-as-sub-8-sub-fe-sub-0-95-sub-pt-sub-0-05-sub-sub-2-sub-as-sub-2-sub-sub-5-sub
#6
Xue Yin, Chi Zhang, Gang Mu, Tao Hu, Min Zhang, Hong Xiao
Systematic high pressure transport measurements were performed on underdoped Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{0.95}$Pt$_{0.05}$)$_2$As$_2$)$_5$ single crystal sample. At ambient pressure, the sample shows a metallic behavior at high temperatures and then increases with further decreasing temperature. The resistivity dip, which is associated with metal to semiconductor transition is monotonically suppressed by increasing pressure. In contrast, the superconducting transition temperature $T_c$ first increases with pressure and then decreases with further increasing pressure...
January 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30654350/dft-negf-study-of-discrete-dopants-in-si-iii-v-3d-fet
#7
Luke Samuel Joseph Wilson, John Reginald Barker, Antonio Martinez
In this work, electron densities around dopants in Si and GaAs have been calculated using DFT calculations. These extracted densities have been used to describe dopants in an in-house Non-Equilibrium Greens Functions (NEGF) device simulator. The transfer characteristics of nanowire gate all around field effect transistor have been calculated using density functional theory (DFT) electron densities. These transport calculations were compared with those using a point charge model of the dopant. 
 The dopants are located in the middle of the channel of the device...
January 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30654349/thermoelectric-properties-of-nanostructured-systems-based-on-narrow-armchair-graphene-nanoribbons
#8
Christine Hozana Santos da Silva, Andrea Latgé
Thermoelectric properties of hybrid systems composed of graphene nanoribbons (GNRs) coupled to rectangular rings or functionalized with aromatic carbon molecules are theoretically addressed here. Graphene-based nanostructures are designed with the purpose of enhancing thermopower responses compared to the thermal performance of pristine GNRs. The electronic transport is calculated using standard tight binding models and the Landauer transport formalism. We found that both semiconducting and metallic armchair nanoribbons coupled to rings exhibit a pronounced enhancement of the thermoelectric responses with comparable intensities, due to Fano antiresonance and Breit-Wigner-like resonances in the electronic transport...
January 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30650403/fractional-charged-edge-states-in-ladder-topological-insulators
#9
Zhu-Xi Liu, Zhihua Li, Anmin Wang
We propose a model of two-leg ladder topological insulator in which the spin-orbit couplings are
 presented in both intra-chain and inter-chain interactions. The topological phase supports four
 fractional charged edge states localized at opposite ends of the ladder, which belongs to the chiral
 symplectic (CII) class protected by time-reversal symmetry and chiral symmetry. In our model, the
 presence of time-reversal and chiral symmetry generates fourfold degeneracy for the edge states, and
 the two edge states with same chirality at one end of the ladder each carries half charge...
January 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30650400/engineering-the-magnetic-properties-of-ptse-sub-2-sub-monolayer-through-transition-metal-doping
#10
Moumita Kar, Ritabrata Sarkar, Sougata Pal, Pranab Sarkar
Using first-principles calculations, we have studied the energetic feasibility and magnetic properties of transition metal (TM) doped PtSe2 monolayer. Our study shows that TM doped PtSe 2 layers with 6.25% doping exhibit versatile spintronic behaviour depending on the nature of the dopant TM atoms. Groups IVB and VIII10 TM doped PtSe 2 layers are non magnetic semiconductors, while groups IIIB, VB, VIII8, VIII9, IB TM doped PtSe2 layers are half-metals and finally, groups VIB, VIIB and IIB TM doped PtSe2 layers are spin polarized semiconductors...
January 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30650395/electronic-structure-of-cuwo-sub-4-sub-dielectric-dependent-self-consistent-hybrid-functional-study-of-a-mott-hubbard-type-insulator
#11
Ho Viet Thang, Elisa Albanese, Gianfranco Pacchioni
CuWO4 is a semiconducting oxide with interesting applications in photocatalysis. In this paper we present an accurate study of the electronic properties of stoichiometric and oxygen deficient CuWO4 based on a dielectric dependent hybrid density functional. In CuWO4 the Cu ions (Cu2+) are in a 3d9 configuration, so that the material must be classified as a magnetic insulator. Various magnetic configurations of CuWO4 have been considered, the most stable one being anti-ferromagnetic. The band structure, described in terms of density of states, exhibit the presence of a wide band dominated by W 5d states, separated by about 5 eV from the top of the valence band, consisting of O 2p states partly mixed with Cu 3d states...
January 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645990/strong-chemisorption-of-co-sub-2-sub-on-b-sub-10-sub-b-sub-13-sub-planar-type-clusters
#12
Alexandra B Santos-Putungan, Natasa Stojic, N Binggeli, Francis Norman Claridades Paraan
An <i>ab initio</i> density functional study was performed investigating the adsorption of CO<sub>2</sub> on the neutral boron B<i><sub>n</sub></i> (<i>n</i> = 10-13) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found strong chemisorption energy of CO<sub>2</sub> reaching 1.6 eV for B<sub>12</sub> at the cluster edge sites with the adsorbed molecule in the plane of the cluster...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645988/highly-anisotropic-thermoelectric-properties-of-carbon-sulfide-monolayers
#13
Jhon W González
Strain engineering applied to carbon monosulphide monolayers allows to control the bandgap, controlling electronic and thermoelectric responses. Herein, we study the semiconductor-metal phase transition of this layered material driven by strain control on the basis of first-principles calculations. We consider uniaxial and biaxial tensile strain and we find a highly anisotropic electronic and thermoelectonic responses depending on the direction of the applied strain. Our results indicate that strain-induced response could be an effective method to control the electronic response and the thermoelectric performance...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645986/strain-induced-rich-magnetic-phase-transitions-and-enhancement-of-magnetic-stability-for-o-terminated-h-bn-nanoribbons
#14
Wei Kuang, Rui Hu, Zhiqiang Fan, Zhenhua Zhang
Mono-layered h-BN and its derivatives are very important low-dimensional materials, which have been widely investigated so far. Here, we theoretically study the structural stability and magneto-electronic properties of oxygen (O) terminated zigzag-edged h-BN nanoribbons, especially focusing on strain tuning effects. The O dimerization at the B edge of ribbon enhances the system stability greatly. Poisson ratio of 0.2 and bearing a strain more than 20% can be reached. In the absence of strain, the O-terminated ribbon is a magnetic metal...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645985/charge-transfer-processes-and-carrier-dynamics-at-the-pentacene-c60-interface
#15
Robin Carl Döring, Nils Wilhelm Rosemann, Andrea Huttner, Tobias Breuer, Gregor Witte, Sangam Chatterjee
Heterostructures of pentacene (PEN) and Buckminsterfullerene (C60) are frequently attracting scientific interest as a well-defined small-molecule model-system for the study of internal interfaces between two organic semiconductors. They are prototypical representatives forming a donor-acceptor combination for studies of fundamental optoelectronic processes in organic photovoltaics. Despite their importance in exciton dissociation, the energetics of their interfacial charge-transfer (CT) states and their microscopic excitation dynamics are not yet clarified and still being discussed...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645983/the-role-of-defects-in-the-physical-properties-of-mechanically-activated-pbtio-sub-3-sub-ferroelectrics
#16
Kamal Abdulvakhidov, Marina Sirota, Andriy Budnyk, Tatiana Lastovina, Bashir Abdulvakhidov, Sadyk Sadykov, Pavel Plyaka, Alexander Soldatov
In this work a multi-technique characterization was performed for the first time to trace the influence of structural defects on the physical properties of PbTiO<sub>3</sub> ferroelectrics. The structural defects were generated by the mechanical activation in the pressure range of 40-320 MPa, by combining a uniaxial strain with a shear deformation in the Bridgman anvils. The induced defectivity of PbTiO<sub>3</sub> was assessed via calculation of unit cell parameters, estimation of the regions of coherent scattering and analysis of micro-deformations...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645981/critical-phenomenon-and-phase-diagram-of-mn-intercalated-layered-mnnb-sub-3-sub-s-sub-6-sub
#17
Yuhui Dai, Wei Liu, Yamei Wang, Jiyu Fan, Li Pi, Lei Zhang, Yuheng Zhang
The magnetization of Mn-intercalated layered MnNb3S6 single crystal has been systematically investigated. The angle-dependent magnetization [M(T), M(H), and M(φ)] displays that the magnetization of MnNb3S6 with H⊥c is much stronger than that with H//c, but no magnetic anisotropy within the ab-plane. In addition, a field-induced magnetic phase transition is found when H⊥c. The investigation of the critical behavior gives the critical exponents β=0.3681(2), γ=1.3917(1), and δ=4.7805(7) with TC=44.5(5) K, which belong to the universality class of three-dimensional Heisenberg model...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645980/isoelectronic-analogues-of-graphene-the-bcn-monolayers-with-visible-light-absorption-and-high-carrier-mobility
#18
Haijun Zhang, Xiutao Li, Xuefang Meng, Suting Zhou, Guang Yang, Xiaomeng Zhou
By employing particle-swarm optimization (PSO) and first-principles computations, we theoretically predicted five stable phases of graphene-like borocarbonitrides (g-BCN) with the stoichiometric ratio of 1:1:1 and uniformly distributed B, C, N atoms, which are the isoelectronic analogues of graphene. These g-BCN monolayers are effectively stabilized by their relatively high proportion of robust C-C or B-N bonds and strong partial ionic-covalent B-C and C-N bonds within them, leading to pronounced thermal and kinetic stability...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30645978/a-novel-cage-for-actinides-i-a-i-sub-6-sub-w-sub-4-sub-al-sub-43-sub-i-a-i-u-and-pu
#19
Kevin Huang, William Lucas Nelson, Alexander Chemey, Thomas Albrecht-Schmitt, Ryan E Baumbach
We report on synthesis and characterization of the compounds <i>A</i><sub>6</sub>W<sub>4</sub>Al<sub>43</sub> (<i>A</i> = U and Pu), that form in the hexagonal Ho<sub>6</sub>Mo<sub>4</sub>Al<sub>43</sub> caged-structure family. The <i>A</i> ions reside within W/Al cages where the <i>A-A</i> nearest neighbors form dimers between adjacent W/Al cages, with U-U and Pu-Pu distances of 3...
January 15, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30641513/sinusoidally-modulated-magnetic-structure-of-kramers-local-moments-in-cepd-sub-5-sub-al-sub-2-sub
#20
Takahiro Onimaru, Yukihiro Inoue, Akihiro Ishida, Kazunori Umeo, Yasuaki Oohara, Taku J Sato, D T Adroja, Toshiro Takabatake
The crystalline electric field (CEF) level scheme and magnetic structure of a tetragonal antiferromagnet CePd<sub>5</sub>Al<sub>2</sub> with <i>T</i><sub>N1</sub> = 4.1 K and <i>T</i><sub>N2</sub> = 2.9 K were studied by neutron scattering, magnetization and magnetoresistance measurements. Inelastic
 neutron scattering measurements on the powder sample revealed CEF excitations at 21...
January 14, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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