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1. KoP calculations of bismuth induced changes band structure of InN1-xBix, GaN1-xBix, and AlN1-xBix alloys | |||
ZHANG Junyu,LU Pengfei,LIANG Dan,JIA Baonan | |||
Physics 07 November 2017 | |||
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Abstract:In this paper,Valence Band Anticrossing (VBAC) model is used to investigate band structure of InN1-xBix, GaN1-xBix and AlN1-xBix for the purpose of optimal performance group-III nitride related devices. Obvious reduction in band gap and increase in spin-orbit splitting energy are founded by doping dilute concentration of bismuth in all these III-N material. The band gap of GaN1-xBix and AlN1-xBix show a step change, and this can be explained by the special position relation between of Bi impurity energy level with corresponding host\'s band offsets. We also show how bismuth may be used to form alloys whereby ΔSO>Eg thereby providing a means of suppressing non-radiative CHSH (hot-hole producing) Auger recombination and inter-valence band absorption. For InN1-xBix, bismuth concentration beyond 1.25% is found to be corresponding to the range of ΔSO>Eg and it shows a continuous adjustable bandgap from 0.7 eV to zero. This may make InN1-xBix a potential candidate for near or mid-infrared optoelectronic applications. | |||
TO cite this article:ZHANG Junyu,LU Pengfei,LIANG Dan, et al. KoP calculations of bismuth induced changes band structure of InN1-xBix, GaN1-xBix, and AlN1-xBix alloys[OL].[ 7 November 2017] http://en.paper.edu.cn/en_releasepaper/content/4741862 |
2. First Principles Calculations of Electronic Properties on M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr) | |||
RUAN Chengji,CHEN Xi,LI Xuechao,HAN Lihong,ZHANG Chunfang,LU Pengfei,GUAN Pengfei | |||
Physics 20 December 2016 | |||
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Abstract:The structural and electronic properties of the M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr) clusters, in which the core-shell icosahedral M13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core-shell interaction energy (Ecs) and the potential energy (Udiss). By analyzing the Partial Density of State (PDOS), we find that it is more favorable to form p-d hybridization than to form d-d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity. | |||
TO cite this article:RUAN Chengji,CHEN Xi,LI Xuechao, et al. First Principles Calculations of Electronic Properties on M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr)[OL].[20 December 2016] http://en.paper.edu.cn/en_releasepaper/content/4714552 |
3. The first principle study of adsorption for two halogens on fused silica surface | |||
Zhang Cangsheng,Lu Pengfei | |||
Physics 31 October 2016 | |||
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Abstract:Halogen is always brought by the process of wet etching for fused silica devices, which dramatically influence the performance of the devices. Using ab initio quantum mechanical methods we investigate the adsorption properties for halogen atoms (F, Cl) on fused silica surface. We focus on the interaction mechanisms of halogen atoms with two main surface defects and make comparison for the absorption capacity of different surface defects. Furthermore, the electronic structure for impurity defects are also studied. | |||
TO cite this article:Zhang Cangsheng,Lu Pengfei. The first principle study of adsorption for two halogens on fused silica surface[OL].[31 October 2016] http://en.paper.edu.cn/en_releasepaper/content/4708382 |
4. Numerical study of Kibble-Zurek Mechanism in the presence of long-range interaction | |||
WANG Zhen,HAN Yongjian,GUO Guangcan | |||
Physics 07 December 2015 | |||
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Abstract:In condensed matter physics, long-range correlation is well known for bringing exotic phenomenons into quantum systems and breaking boundaries of short-ranged theories. In this work, we utilize the latest time-dependent variational principle(TDVP) algorithm for matrix product states that can simulate time evolutions with errors no larger than 10^{-8}. By numerically simulating the quantum quenching processes, we study Kibble-Zurek Mechanism in quantum Ising model with long-range correlations which decay in power-law with distance r^(-α). The results show that the density of topological defects goes well beyond previous theory derived from short-ranged quantum systems, and surprisingly show a transition in density of kink at α~1.5. Our work reveals the relation between long-ranged correlations and Kibble-Zurek Mechanism and points a possible direction for implementing experiments. | |||
TO cite this article:WANG Zhen,HAN Yongjian,GUO Guangcan. Numerical study of Kibble-Zurek Mechanism in the presence of long-range interaction[OL].[ 7 December 2015] http://en.paper.edu.cn/en_releasepaper/content/4667650 |
5. Engineering the magnetic anisotropy of ferromagnetic metal films under electric field | |||
ZHU Wanjiao,DING Hangchen,TONG Wenyi,GONG Shijing,WAN Xiangang,DUAN Chun-Gang | |||
Physics 26 September 2014 | |||
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Abstract:We propose that it is possible to engineer both the magnetic anisotropy energy (MAE) and the electric field modification of the MAE of ferromagnetic films. Using our recently developed orbital selective external potential (OSEP) method, we have unambiguously identified different contributions of each atomic orbital to the MAE of the ferromagnetic metal films, and find that the occupation of 3 dz2orbital is the key issue for the system to display large electric field response. Based on the theoretical conclusion, we have successfully designed several interesting Fe monolayers which demonstrate dramatically different MAE and could exhibit strong electric field control of magnetism. Our work may open a new avenue to the artificial design of electrically controlled magnetic devices. | |||
TO cite this article:ZHU Wanjiao,DING Hangchen,TONG Wenyi, et al. Engineering the magnetic anisotropy of ferromagnetic metal films under electric field[OL].[26 September 2014] http://en.paper.edu.cn/en_releasepaper/content/4611574 |
6. Structural, electronic, and magnetic properties of Yn (n = 2 - 20) clusters | |||
Wang Yanbiao ,Yunhai Li,Jilan Wang* | |||
Physics 13 December 2012 | |||
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Abstract:We have carried out a gradient-corrected density functional theory calculation to investigate the structural, electronic, magnetic properties of Yn (n ≤ 20). The clusters exhibit high stability at n = 4, 7, 10, 13, 16, 18, a result of a coexistence of atomic motif and electronic ordering. The measured ionization energies are well reproduced. The average magnetic moment per atom shows a clearly size-dependent variation and is as high as 1.0μB for Y13. The measured moments can be overall understood as the average over different low-lying spin states of a given size. Ferromagnetic ordering is energetically preferred for clusters with n = 2 - 6, 13 - 15 and competes with ferrimagnetic ordering in the range n = 7 - 12. The first appearance of nonmagnetic state at n = 16 and nearly zero magnets for the sizes of n = 18 - 20 might provide an evidence that the approach to the paramagnetic nature of bulk yttrium. | |||
TO cite this article:Wang Yanbiao ,Yunhai Li,Jilan Wang*. Structural, electronic, and magnetic properties of Yn (n = 2 - 20) clusters[OL].[13 December 2012] http://en.paper.edu.cn/en_releasepaper/content/4503813 |
7. Modification of a shell model for the study of the radiation effects in BaTiO3 | |||
Yuxiang Chen,Bainian Liu,Ying Ma,Yichun Zhou | |||
Physics 03 November 2008 | |||
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Abstract:In order to study the radiation effects in BaTiO3 ferroelectric crystal, a previously developed shell model is modified. The modifications include adding the ZBL universal potentials at short distances and distance-dependent spring constants for core-shell interactions. The phase transition sequences in BaTiO3 were correctly reproduced using molecular dynamics simulations with this modified shell model. Also, the calculated Frenkel pair formation energies agree well with results obtained by first principles calculations, which suggests that this model is suitable for the simulation of the radiation effects in BaTiO3. The dependence of polarization on the number of oxygen vacancies was also studied. | |||
TO cite this article:Yuxiang Chen,Bainian Liu,Ying Ma, et al. Modification of a shell model for the study of the radiation effects in BaTiO3 [OL].[ 3 November 2008] http://en.paper.edu.cn/en_releasepaper/content/25359 |
8. Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory | |||
Zhou Bo,Deyan He | |||
Physics 17 March 2008 | |||
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Abstract:We present \\\\\\\\textit{ab initio} calculation within the framework of density-functional theory on band structure and vibrational properties of bulk V$_2$O$_5$. The structure of V$_2$O$_5$ comes from optimization of the experimental data with lattice paraments fixed. The band structure of the optimized structure has been calculated, and the result fits the experimental data very well and also gives the similar results as those calculated with other methods. The phonon eignefrequencies of the $\\\\\\\\Gamma$ point of V$_2$O$_5$ bulk have been calculated \\\\\\\\textit{ab initio} in density-functional perturbation theory. The calculated vibrational frequencies are in good agreement with observed Infrared and Raman frequencies, and the predictive full phonon dispersion of bulk V$_2$O$_5$ has also been obtained. Further we calculated the Raman spectrum of V$_2$O$_5$ powder sample using the obtained Raman susceptibility. Calculated and measured intensities show overall good agreement. | |||
TO cite this article:Zhou Bo,Deyan He. Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory[OL].[17 March 2008] http://en.paper.edu.cn/en_releasepaper/content/19375 |
9. Temperature Sensitivity of Bushy Cells in Auditory Midbrain | |||
Zeng Ting,Wang Jiafu,Kuang Shenbing | |||
Physics 04 January 2007 | |||
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Abstract:The temperature sensitivity of weak periodic signal detection has been studied via numerical simulations for bushy cells in auditory midbrain. The dependence of the spiking threshold of the signal upon its frequency and temperature could account for the temperature sensitivity. In the presence of the effect of frequency and temperature on the spiking threshold of the signal, our analyses reveal that there exists a temperature sensitivity range, and as the frequency of the signal decreasing, the sensitivity range is wider. These findings imply that there is a physiological temperature range which is benefit for the information processing in auditory system, and it processes the signal at lower frequency well in a wider temperature range than at higher frequency. | |||
TO cite this article:Zeng Ting,Wang Jiafu,Kuang Shenbing. Temperature Sensitivity of Bushy Cells in Auditory Midbrain[OL].[ 4 January 2007] http://en.paper.edu.cn/en_releasepaper/content/10583 |
10. Computer simulations of two-dimensional melting with dipole-dipole interactions | |||
S. Z. Lin,B. Zheng,S. Trimper | |||
Physics 12 December 2005 | |||
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Abstract:We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length ξ6 and susceptibility χ6 are measured, and the data are fitted to the theoretical ansatz. An algebraic decay is detected for both spatial and temporal bond orientational correlation functions in an intermediate temperature regime, and it provides an explicit evidence for the existence of the hexatic phase. From the finite-size scaling analysis of the global bond orientational order parameter, the disclination unbinding temperature Ti is estimated. In addition, from dynamic Monte Carlo simulations of the positional order parameter, we extract the critical exponents at the dislocation unbinding temperature Tm. All the results are in agreement with those from experiments and support the KTHNY theory. | |||
TO cite this article:S. Z. Lin,B. Zheng,S. Trimper. Computer simulations of two-dimensional melting with dipole-dipole interactions[OL].[12 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4273 |
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