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

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https://read.qxmd.com/read/31100749/-i-ab-initio-i-semi-classical-electronic-transport-in-znse-the-role-of-inelastic-scattering-mechanisms
#1
Anup Kumar Mandia, Renuka Patnaik, Bhaskaran Muralidharan, S C Lee, Satadeep Bhattacharjee
We present a detailed ab-initio study of semi-classical transport in n-ZnSe using Rode's iterative method.
 Inclusion of ionized impurity, piezoelectric, acoustic deformation and polar optical phonon scattering and
 their relative importance at low and room temperature for various n-ZnSe samples are discussed in depth.
 We have clearly noted that inelastic polar optical phonon scattering is the most dominant scattering mechanism
 over most of the temperature region...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31100746/study-of-magneto-capacitance-effect-exchange-bias-xmcd-and-xas-in-la-sub-0-8-sub-bi-sub-0-2-sub-fe-sub-0-7-sub-mn-sub-0-3-sub-o-sub-3-sub-lanio-sub-3-sub-laalo-sub-3-sub-multiferroic-thin-film
#2
Ghazala Anjum, Farooq Hussain Bhat
Magneto capacitance property of La0.8Bi0.2Fe0.7Mn0.3O3/LaNiO3/LaAlO3 thin film has been studied at an applied magnetic field of 0 T and 5 T. Variation of capacitance vs frequency at different temperatures (80 K, 100 K,180 K and 200 K) with the application of magnetic field depicts the unification of ferroic (ferroelectric and ferromagnetic) properties. This is significant aspect for a system to be multiferroic, a choice for better device application. Exchange bias effect is observed on meticulous study of hysteresis loop taken at 5 K and 10 K upto ~1 Tesla (while cooling thin film in 5 kOe of applied magnetic field) in the form of systematic shift in loops on positive side of applied magnetic field...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31100744/effect-of-electrophilic-substitution-and-destructive-quantum-interference-on-the-thermoelectric-performance-in-molecular-devices
#3
Xuan-Hao Cao, Dan Wu, Ye-Xin Feng, Wu-Xing Zhou, Li-Ming Tang, Ke-Qiu Chen
Using density function theory combined with the non-equilibrium Green's function method, the thermoelectric properties of para-Xylene-based molecular devices are investigated. It is found that destructive quantum interference can be triggered in n-type of para-connected para-Xylene-based molecular device and can obviously enhance the thermoelectric performance of the devices. Moreover, bridge atom electrophilic substitution can significantly improve the thermoelectric properties of p-type monolayer molecular device...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31100741/topological-phase-transition-with-p-orbitals-in-the-exciton-polariton-honeycomb-lattice
#4
Chuanyi Zhang, Yuan Xu Wang, W F Zhang
We study the topological phase transition with the TE-TM splitting in the p-orbital exciton-polariton honeycomb lattice. We find that some Dirac points survive at the high-symmetry points with space-inversion symmetry breaking, which reflects the characteristic of p orbitals. A phase diagram is obtained by the gap Chern number, from which the topological phase transition takes place in the intermediate gap. There is no topological phase transition in the bottom or top gap, and its edge state has the potential application for transporting signals in optoelectronic devices...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31100739/engineering-magnetoresistance-a-new-perspective
#5
Moumita Patra, Santanu K Maiti, Shreekantha Sil
A new proposal is given to achieve high degree of magnetoresistance (MR)
 in a magnetic quantum device where two magnetic layers are separated by
 a non-magnetic (NM) quasiperiodic layer that acts as a spacer. The NM spacer
 is chosen in the form of well-known Aubry-Andr\'{e} or Harper (AAH) model
 which essentially gives the non-trivial features in MR due to its gaped
 spectrum and yields the opportunities of controlling MR selectively by
 tuning the AAH phase externally...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31100737/first-principles-study-of-semihydrogenated-graphene-and-topological-insulator-heterojunction
#6
Wenming Xue, Jin Li, Xiangyang Peng, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Chao Tang, Qing Zhen Li, Huating Liu, Jianxin Zhong
Based on first principles calculations, we study the electronic properties of heterostructures formed by a two-dimensional ferromagnetic insulator semihydrogenated graphene (SG) and topological insulator (TI) Bi2Se3 thin films of a few quintuple layers (QLs). It is found that the unsaturated C atoms in SG form bonds with Se atoms in Bi2Se3 thin film and the top surface states (at the interface) are strongly hybridized with SG. Due to breaking of time-reversal symmetry (TRS), the surface states open gaps of 40 meV and 150 meV for SG/3QL-Bi2Se3 and SG/5QL-Bi2Se3 heterostructures, respectively...
May 17, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096203/an-evidence-of-local-structural-disorder-across-spin-reorientation-transition-in-dyfeo-sub-3-sub-an-extended-x-ray-absorption-fine-structure-exafs-study
#7
Anjali Panchwanee, Irene Schiesaro, Settimio Mobilio, S Shravan Kumar Reddy, Carlo Meneghini, Edmund Welter, V Raghavendra Reddy
The present work is aimed at exploring the local atomic structure modifications related to the spin reorientation transition (SRT) in DyFeO$_3$ orthoferrite exploiting x-ray absorption fine structure (XAFS) spectroscopy. For this purpose we studied by XAFS the evolution of the local atomic structure around Fe and Dy as function of temperature (10-300 K) in a DyFeO$_3$ sample having the SRT around 50-100K. For sake of comparison we studied a YFeO$_3$ sample having no SRT. The analysis of the extended region (EXAFS) has revealed an anomalous trend of Fe-O nearest neighbour distribution in DFO revealing i) a weak but significant compression with increasing temperature above the SRT and ii) a peculiar behavior of mean square relative displacement (MSRD) [$\sigma^2$] of Fe-O bonds showing an additional static contribution in the low temperature region, below the SRT...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096201/insulator-metal-transition-and-quasi-flat-band-of-shastry-sutherland-lattice
#8
Huaixiang Huang, Jing Chen, Wei Ren, Yi Gao, Wei Li, Yan Chen
Insulator-metal transition is investigated self-consistently on the frustrated Shastry-Sutherland lattice in the framework of Slave-Boson mean-field theory. Due to the quasi-flat band structure characteristic, the system displays a spin-density-wave (SDW) insulating phase at the weak doping levels, which is robust against frustration, and it will be transited into a SDW metallic phase at high doping levels. As further increasing the doping, the temperature or the frustration on the diagonal linking bonds, the magnetic order $m$ will be monotonically suppressed, resulting in the appearance of a paramagnetic metallic phase...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096197/basic-modelling-of-effects-of-geometry-and-magnetic-field-for-quantum-wires-injecting-electrons-into-a-two-dimensional-electron-reservoir
#9
Ivan P Yakimenko, Irina I Yakimenko, Karl-Fredrik Berggren
High-mobility two-dimensional electron gas (2DEG) which resides at the interface between GaAs and AlGaAs layered semiconductors has been used experimentally and theoretically to study ballistic electron transport. The present paper is motivated by recent experiments in magnetic electron focusing. The proposed device consists of two quantum point contacts (QPCs) serving as electron injector and collector which are placed in the same semiconductor GaAs/AlGaAs heterostructure. Here we focus on a theoretical study of the injection of electrons via a quantum wire/QPC into an open two-dimensional (2D) reservoir...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096196/intrinsic-phonon-mediated-superconductivity-in-graphene-like-bsi-lattice
#10
Lingbiao Meng, Minjie Zhou, Yingjuan Zhang, Shuang Ni
The research of new superconductors is an ongoing field for the fundamental significances and potential applications, and two-dimensional (2D) nanomaterials open a new alluring branch for exploration. Here we predict by first-principles calculations that 2D pristine graphene-like BSi monolayer is a phonon-mediated superconductor above the boiling point of liquid helium. The intrinsic covalent-metallic ground state, large density of states at Fermi energy, proper electronic organization as well as strong coupling of out-of-plane phonons and electrons endow an intermediate electron-phonon coupling of ~1...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096195/selective-probing-of-magnetic-order-on-tb-and-ir-sites-in-stuffed-tb-sub-2-x-sub-ir-sub-2-x-sub-o-sub-7-y-sub-using-resonant-x-ray-scattering
#11
Christian Donnerer, Marein C Rahn, Enrico Schierle, Robin S Perry, Larissa S I Veiga, Gareth Nisbet, Steve Collins, Dharmalingam Prabhakaran, Andrew T Boothroyd, Des F McMorrow
We study the magnetic structure of the ``stuffed" (Tb-rich) pyrochlore iridate Tb$_{2+x}$Ir$_{2-x}$O$_{7-y}$, using resonant elastic x-ray scattering (REXS). In order to disentangle contributions from Tb and Ir magnetic sublattices, experiments were performed at the Ir $L_3$ and Tb $M_5$ edges, which provide selective sensitivity to Ir $5d$ and Tb $4f$ magnetic moments, respectively. At the Ir $L_3$ edge, we found the onset of long-range ${\bf k}={\bf 0}$ magnetic order below $T_{N}^\text{Ir}\sim$\,71\,K, consistent with the expected signal of all-in all-out (AIAO) magnetic order...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31096190/small-non-uniform-basal-crystal-fields-in-hvpe-free-standing-gan-mg-as-evidenced-by-angular-dependent-and-frequency-dependent-epr
#12
Ustun Robert Sunay, M E Zvanut, Jonathan Marbey, Stephen Hill, Jacob Leach, Kevin Udwary
We studied thin-film and free-standing Mg-doped GaN using multi-frequency electron paramagnetic resonance (EPR) at 3-3.5 K and 9.4-130 GHz. Free-standing samples exhibit a highly anisotropic intensity, varying by a factor of 20 from 0<sup>o</sup> to 60<sup>o</sup>. In contrast, the intensity of the thin-film samples is significantly more isotropic, varying by no more than 10% over the same range of angles. The angular dependent intensity can be modeled in both free-standing and thin-film samples similarly to the g-factor anisotropy reported for thin films, supporting the theoretical predictions that the hole is on a basal site around the Mg acceptor...
May 16, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31082812/tunable-surface-plasmon-polaritons-in-a-weyl-semimetal-waveguide
#13
Somayeh Oskoui, Ali Soltani-Vala, Babak Abdollahipour
Weyl semimetals have recently attracted extensive attention due to
 their anomalous band structure manifested by topological properties that lead to
 some unusual and unique physical properties. We investigate novel features of
 surface plasmon polaritons in a slot waveguide comprised from two semi-infinite Weyl
 semimetals. We consider symmetric Voigt-Voigt and Faraday-Faraday configurations
 for plasmon polaritons in two interfaces of waveguide and show that the resulting
 dispersion is symmetric and the propagation of surface plasmon polaritons is
 bidirectional...
May 13, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31082804/cross-plane-heat-conduction-in-iii-v-semiconductor-superlattices
#14
Kartik Kothari, Abhinav Malhotra, Martin Maldovan
Thermal management is a crucial component in analyzing the performance of III-V semiconductor superlattice-based optoelectronic devices. Here we provide a rigorous physical analysis of cross-plane thermal conduction in GaAs/AlAs and their alloy-based superlattices while rigorously accounting for phonon interlayer coupling and interfacial structural characteristics. We present a comprehensive study of superlattice thermal transport, including structure-property relations, spectral and modal descriptions, and contrast it with in-plane heat conduction thereby explaining the resultant anisotropy in III-V semi-conductor superlattices...
May 13, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31075784/molecules-with-dipoles-in-periodic-boundary-conditions-in-a-tetragonal-cell
#15
M J Rutter
When a system which contains a dipole, and whose dimensionality is
 less than three, is studied in a code which imposes periodic boundary
 conditions in all three dimensions, an artificial electric field
 arises which keeps the potential periodic. This has an impact on
 the total energy of the system, and on any other attribute which
 would respond to an electric field. Simple corrections are known for
 0D systems embedded in a cubic geometry, and 2D slab systems...
May 10, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31071706/direct-evaluation-of-the-isotope-effect-within-the-framework-of-density-functional-theory-for-superconductors
#16
Martin Lueders, Pierluigi Cudazzo, Gianni Profeta, Alessandra Continenza, Sandro Massidda, Antonio Sanna, E K U Gross
Within recent developments of Density Functional Theory, its numerical implementation and of the Superconducting Density Functional Theory is nowadays possible to predict the superconducting critical temperature, Tc , with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the isotope coefficient within the Superconducting Density Functional Theory. We calculate the partial derivative of Tc with respect to atomic masses. We verified the final expression by means of numerical calculations of isotope coefficient in monatomic superconductors (Pb) as well as polyatomic superconductors (CaC6 )...
May 9, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31071702/structural-magnetic-grain-and-grain-boundary-mediated-conduction-features-of-low-dimensional-lafeo-sub-3-sub-nanoparticles
#17
Lakshmana Rao Tangi, M K Pradhan, M Chandrasekhar, P V Ramakrishna, S Dash
A detail investigation of crystal structure, magnetic and electrical conduction properties of a low dimensional LaFeO3 (LFO) is reported. The sample is synthesized by Sol-Gel method with a low preparation temperature. Synchrotron x-ray diffraction (SXRD), Raman and FTIR spectroscopy methods were used to establish the structural phase and vibrational modes present in the sample. The low dimensionality and morphology of the prepared sample is probed through Transmission electron microscopy (TEM). From the explicitly field and temperature dependent magnetization, the magnetic phase exhibited by the nanoparticle is weak ferromagnetic which is further evidencing from the Fe57 Mossbauer spectroscopy...
May 9, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31071698/an-examination-of-scaling-behavior-in-unstable-epitaxial-mound-growth-via-kinetic-monte-carlo-simulations
#18
Joshua P Schneider, Dionisios Margetis, Frederic Gibou, Christian Ratsch
We investigate the scaling behavior for roughening and coarsening of mounds during unstable epitaxial growth. By using kinetic Monte Carlo (KMC) simulations of two lattice-gas models of crystal surfaces, we find scaling exponents that characterize roughening and coarsening at long times. Our simulation data show that these exponents have a complicated dependence on key model parameters that describe a step edge barrier and downward transport mechanisms. This behavior has not been fully described in previous works...
May 9, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31071697/structural-vibrational-and-electronic-properties-of-snmbo-sub-4-sub-m-al-ga-a-predictive-hybrid-dft-study
#19
Mariano Curti, Cecilia B Mendive, Thomas Bredow, M Mangir Murshed, Thorsten M Gesing
We propose two new members of the mullite-type family, SnAlBO<sub>4</sub> and SnGaBO<sub>4</sub>, and carry out an in-depth study of their crystal properties using the hybrid method PW1PW. Both are isostructural to PbMBO<sub>4</sub> (M = Fe, Mn, Al, Ga), which show axial negative linear compressibility (ANLC), among other interesting features. We find that, although Sn<sup>2+</sup> is susceptible of being oxidized by oxygen, a suitable range of experimental parameters exists in which the compounds could be synthesized...
May 9, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://read.qxmd.com/read/31071685/inducing-half-metallicity-with-alloying-in-heusler-compound-cofemnsb
#20
Upendra Kumar, Venkata Sreenivasa Reddy Peram, Satadeep Bhattacharjee, S C Lee
First principles studies were performed in order to find out the possibility of inducing half-metallicity in Heusler Compound CoFeMnSb, by means of alloying it with 3d-transition metal elements. Proper alloying element is selected through the calculations of formation energies. These calculations were tested with different concentrations of alloying elements at different atomic sites. Among the selected transition metal elements Sc and Ti are proposed to be excellent alloying elements particularly at Mn site...
May 9, 2019: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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