Journal of Physics: Condensed Matter

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ISSN / EISSN : 09538984 / 1361648X
Current Publisher: IOP Publishing (10.1088)
Total articles ≅ 35,472
Google Scholar h5-index: 60
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Li-Bin Shi, Shuo Cao, Mei Yang, Qi You, Kai-Cheng Zhang, Yu Bao, Ya-Jing Zhang, Ying-Yu Niu, Ping Qian
Journal of Physics: Condensed Matter, Volume 32; doi:10.1088/1361-648x/ab534f

Abstract:Recently, a novel two-dimensional (2D) semiconductor, InSe, has attracted great attention due to its potential applications in optoelectronic devices and field effect transistors. In this study, phonon-limited mobility is investigated by the first-principles calculation. At 300 K, the intrinsic electron mobilities calculated from the electron-phonon coupling (EPC) matrix element are as high as µx=9.85×102(Zigzag direction) and µy=1.06×103cm2V−1s−1(Armchair direction), respectively. The deformation potential theory (DPT) based on longitudinal acoustic phonon and optical phonon scattering is also employed to investigate electron mobility. The mobility from optical phonon scattering is much higher than that from longitudinal acoustic phonon scattering. If the polarization characteristics of InSe are not considered, the electron mobility calculated from EPC matrix element is closed to that from the longitudinal acoustic phonon DPT. In this study, we have also investigated the effect of polarization properties in 2D InSe on electron mobility. At 300 K, the electron mobility for considering Fröhlich interaction is reduced to µx=2.96×102cm2V−1s−1 and µy=3.34×102cm2V−1s−1. Therefore, the electron mobility for InSe is controlled by the scattering from polar phonons. The mobility can be increased to µx=3.46×102and µy=3.78×102cm2V−1s−1under 4 % biaxial strain. This result is compared with the experiment, and some disagreements are explained.
Xi-Zi Deng, Jin-Rong Zhang, Yu-Qing Zhao, Zhuo-Liang Yu, Jun-Liang Yang, Meng-Qiu Cai
Journal of Physics: Condensed Matter, Volume 32; doi:10.1088/1361-648x/ab4013

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Irving Rondon, Daniel Leykam
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab55f4

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Blair Wilfred Lebert, Subin Kim, Valentina Bisogni, Ignace Jarrige, Andi Barbour, Young-June Kim
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab5595

Abstract:Ru M3-edge resonant inelastic x-ray scattering (RIXS) measurements of α-RuCl3 with 27 meV resolution reveals a spin-orbit exciton without noticeable splitting. We extract values for the spin-orbit coupling constant (λ= 154 ± 2 meV) and trigonal distortion field energy (│Δ│< 65 meV) which support the jeff = 1/2 nature of α-RuCl3. We demonstrate the feasibility of M-edge RIXS for 4d systems, which allows ultra high-resolution RIXS of 4d systems until instrumentation for L-edge RIXS improves.
Gao Y X, Malik Ashtar, Longmeng Xu, Z W Ouyang, Wei Tong, S L Yuan, Zhaoming Tian
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab5597

Abstract:Tuning of spin-orbit coupling and electron correlation effects in iridates by introducing electron or hole carriers can produce interesting physical phenomena. In this work, we experimentally investigate the electron/hole doping effect on magnetism and electrical transport in the canted antiferromagnetic (AFM) double perovskite La2ZnIrO6, where hole/electron doping are realized in two serial La2Zn1-xLixIrO6 (0≤x≤0.35) and La2Zn1-yGayIrO6 (0≤y≤0.3) compounds, respectively. The x-ray photoelectron spectroscopy (XPS) reveals the existence of Ir5+ and Ir3+ oxide states in the Li+ and Ga3+ doped La2ZnIrO6. The magnetic susceptibilities and electron spin resonance (ESR) results reveal different responses between the Ir5+(5d4) and Ir3+ (5d6) ions in doped La2ZnIrO6, the Ir5+ ions have Van-Vleck paramagnetic contribution contrast to the completely nonmagnetic Ir3+ ions. Moreover, the Li+ doping cause more dramatic suppression of transition temperature (TN) and net ferromagnetic (FM) moments. All the Li+/Ga3+ doped samples remain Mott insulating state well fitted by the variable-range-hopping (VRH) transport mechanism. As a comparison, hole-doping is more effective to enhance the electrical conductivity than the case of electron, suggesting possible asymmetry of density of states nearby the Fermi level.
Yu Diao, Lei Liu, Sihao Xia
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab55a9

Abstract:The electronic and optical properties of metal (M) atoms adsorbed GaAs nanowires are systemically investigated utilizing first-principles calculations based on density functional theory. Different materials (M=Pt, Ag, Al and Au) and different coverages (1M, 2M, 3M and 4M) are considered to construct surface adsorption models. The calculations show that all metal-adsorbed GaAs nanowire surfaces are stable, and the difficulty of metal atom adsorption on nanowire surfaces follows the rule of Ag>Au>Al>Pt. In addition, the layer distance variation of nanowire surfaces after metal atom adsorption mainly take place near the outmost layer region. In 1M coverage case, the work function is reduced by Pt, Ag, Al adsorption, while increased by Au adsorption. Specially, Pt- and Al-adsorbed GaAs nanowire surfaces are direct band gap semiconductors, but Ag- and Au-adsorbed surfaces are indirect band gap. The adsorption of metals on GaAs nanowire surfaces are via chemisorption. Moreover, metal atom adsorption can enlarger the absorption coefficient of GaAs nanowires, which are gradually enhanced with increasing the coverage of metal atoms.
Uma Dutta, Oleg Lebedev, Asish K Kundu, Md. Motin Seikh
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab5591

Abstract:Here we report synthesis, structure, microstructure and magnetic properties of La2-xBixMnNiO6 (x = 0 and 1) double perovskites. Ricciardo et al. [ Mater. Res. Bull. 44 (2009) 239] have attempted to synthesized LaBiMnNiO6 (x= 1), but no further characterization was done due to large impurity content in the sample. We have been able to synthesize pure LaBiMnNiO6 phase at ambient pressure with traces of impurity at 750 ⁰C using sol-gel method. This achievement leads us to compare the structural and magnetic properties of LaBiMnNiO6 with parent phase La2MnNiO6 to highlight the effect of Bi-doping in double perovskite. In contrast to the biphasic rhombohedral (R-3c) and monoclinic (P21/n) crystal structures of La2MnNiO6, LaBiMnNiO6 crystallized in single monoclinic (P21/n) phase. The EDX mapping confirmed the chemical homogeneity of the samples. The electron diffraction confirms the ordered structure of the sample. The microstructure analysis from HAADF-STEM revealed random distribution of misfit dislocations in the structure. Such defects are created to relax the strain due to unusual replacement of Mn/Ni atoms by La/Bi. We observed a decrease in TC with a large increase in magnetic moment of LaBiMnNiO6 compare to La2MnNiO6. There is also large suppression of low-temperature magnetic anomaly in Bi-substituted sample. The lowering of TC can be rationalized to the local structural distortion associated with the stereoactive 6s2-lone pair electron of Bi3+. On the other hand, the increase in magnetic moment and suppression of low-temperature magnetic anomaly for LaBiMnNiO6 can be ascribed to the suppression of antisite disorder in Bi-substituted sample.
Duval Mbongo, Robert Tetot, Roland Ducher, Roland Dubourg, Nicolas Salles
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab559d

Abstract:The Second-Moment Tight-Binding variable-charge (SMTB-Q) interatomic potentials have been implemented in the molecular dynamics code LAMMPS in order to study the static and dynamical properties of uranium dioxide UO2. With respect to a previous work on UO2 the SMTB-Q model has been slightly modified in introducing a splitting energy of the U 5f orbitals. This improvement results in a better description of the electronic structure of UO2 namely the gap estimation which is now close to the experimental value ( 2 eV). The structural and mechanical properties along with the cohesive energy of bulk UO2 are in good agreement with the experimental data. The ionic charges on uranium and oxygen are respectively equal to 2.86 and -1.43, very close to the Bader charges derived from ab initio calculations. The migration energies and the diffusion coefficient calculated respectively for oxygen vacancy (VO) and oxygen interstitials (IO) in under and over stoichiometry compare well with ab initio calculations and experimental data. The oxygen diffusivity is consistent at high temperature when additional Frenkel thermally formed swamps the effect of single IO and VO defects with recent prediction from EAM semi-empirical potentials. Additionally, a study on phase transitions between high pressure polymorphs of UO2 has been performed and has shown the good transferability of the SMBT-Q potential over different coordination. It is found that the UO2 phases stability order under tensile and compressive stresses, compared with stable fluorite phase at 0 GPa, are respected.
Kushal Ramakrishna, Jan Vorberger
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab558e

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Hieu Nguyen-Truong
Journal of Physics: Condensed Matter; doi:10.1088/1361-648x/ab5542

Abstract:We study the optical absorption and excitation spectra of monolayer blue phosphorene with two approaches. The first one is based on the G0W0 approximation in conjunction with the Bethe-Salpeter equation theory. The second one is based on the time-dependent density-functional theory in the adiabatic local density approximation and the random phase approximation. The spectra from the two approaches are quite similar. The optical absorption spectrum is dominated by a single peak at 4.2 eV, which originates from direct interband transitions at the Γ point of the Brillouin zone. The excitation spectrum is dominated by a plasmon peak at 9.2 eV, which arises from collective excitations of valence electrons. The plasmon shows a positive dispersion at finite momentum transfer. The in-plane electron is responsible for the optical absorption, whereas the out-of-plane electron is responsible for the plasmon dispersion. Monolayer blue phosphorene has an indirect band gap of 2.98 eV and an exciton binding energy of 1.03 eV.