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Role of carbon-rings in polycrystalline GeSb2Te4 phase-change material
摘要： Carbon (C) is used to increase the overall performance of Ge-Sb-Te (GST) phase-change memory material. Yet the C configuration in polycrystalline GST and its microscopic role is unclear. Using the well-studied GeSb2Te4 as an example, this work unravels the microscopic C doping role based on ab initio calculations. Our results reveal that carbon prefers occupying the interstitials at very low C concentrations, while with a roughly critical C concentration of over 2%, carbon atoms will cluster at the grain boundaries, with very few carbon atoms might exist at the interstitials. With further increasing the C concentrations, C atoms tend to form ring-like configurations in the grain boundaries rather than chain-like configurations. This is due to that the covalent bonds in ring-like configurations are stronger than that in chain-like configurations. Further analysis on the lone-pair electrons and electronic densities of states show that C dopants significantly change the number of lone-pair electrons of surrounding atoms, thus affecting the electronic structure. Finally, the diffusion coefficient of C is estimated to be of the order of 10^-13 m^2/s at 400 K, indicating the good stability of C dopants in GeSb2Te4. Our work provides fundamental understanding on the microscopic role of C doping in GST phase-change materials and benefits for improving the properties of the recording materials by controlling the doping concentration.
关键词： Ab initio molecular dynamic simulations,Ab initio calculations,Phase-change materials,Grain boundary,GeSb2Te4,Carbon doping
更新于2025-09-23 15:23:52
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Substituent effects on H <sub/>3</sub><sup>+</sup> formation via H <sub/>2</sub> roaming mechanisms from organic molecules under strong-field photodissociation
摘要： Roaming chemical reactions are often associated with neutral molecules. The recent findings of roaming processes in ionic species, in particular, ones that lead to the formation of H3+ under strong-field laser excitation, are of considerable interest. Given that such gas-phase reactions are initiated by double ionization and subsequently facilitated through deprotonation, we investigate the strong-field photodissociation of ethanethiol, also known as ethyl mercaptan, and compare it to results from ethanol. Contrary to expectations, the H3+ yield was found to be an order of magnitude lower for ethanethiol at certain laser field intensities, despite its lower ionization energy and higher acidity compared to ethanol. In-depth analysis of the femtosecond time-resolved experimental findings, supported by ab initio quantum mechanical calculations, provides key information regarding the roaming mechanisms related to H3+ formation. Results of this study on the dynamics of dissociative half-collisions involving H3+, a vital cation which acts as a Br?nsted–Lowry acid protonating interstellar organic compounds, may also provide valuable information regarding the formation mechanisms and observed natural abundances of complex organic molecules in interstellar media and planetary atmospheres.
关键词： roaming reactions,strong-field photodissociation,ethanethiol,H3+ formation,ethanol,ab initio calculations
更新于2025-09-23 15:23:52
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Symmetries of modes in Ni <sub/>3</sub> V <sub/>2</sub> O <sub/>8</sub> : Polarized Raman spectroscopy and ab initio phonon calculations
摘要： Knowledge of symmetries of vibrational modes is essential for understanding structural transitions and spin‐phonon coupling in multiferroics where phonons play a vital role. Using polarized Raman spectroscopy, we have identified and assigned symmetries of 30 out of the 36 expected zone‐centred phonon mode Raman active modes in Ni3V2O8. The wavenumbers are calculated using ab initio calculations. The gerade mode wavenumbers are compared with our polarized Raman data whereas ungerade mode wavenumbers are compared with the reported infrared measurements and a good agreement was observed between the experimentally measured wavenumbers and the calculated wavenumbers. The displacements of different types of vibrations calculated and visualized using ab initio phonon calculation are presented. These assignments will be useful for visualization of Raman modes that may be sensitive to different magnetic states and to explore spin–lattice coupling across magnetic transitions.
关键词： displacements of phonon modes,gerade and ungerade modes,polarized Raman spectroscopy,symmetries of Raman active modes,ab initio calculations
更新于2025-09-23 15:23:52
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Effective mass and optical properties of orthorhombic Al1?xInxFeO3 perovskite: An ab-initio study
摘要： Electronic and optical properties of AlFeO3 and Al1?xInxFeO3 (x = 0.25, 0.5, 0.75) are studied using ab-initio calculations. Electronic structure in the vicinity of the conduction band minimum (CBM) and valence band maximum (VBM), the effective masses of holes and electrons at the gamma point are calculated. The calculated effective masses of electrons is smaller than that of holes (mc1⊥, mc1‖ (me*) < mv1⊥, mv1‖, mv2⊥, mv2‖ (mh*)), for all values of x; this is expected to contribute to the desirable photocatalytic performance. Effective mass tensor for electrons is found to be isotropic (unlike holes). The optical constants such as static dielectric constant, refractive index, extinction coefficient and absorption coefficient are comparable with that Si. The maximum absorption exists in the visible light region for all the phases studied; making In-doped AlFeO3 suitable for energy harvesting applications. We noted from our previous work (Sudha Priyanga and Thomas, 2018) that the computed band gap values could be underestimated by as large as ～0.5 eV. Even so, the reported phases would be relevant for light harvesting.
关键词： AlFeO3,Optical properties,Ab-initio calculations,Effective masses,Light-harvesting
更新于2025-09-23 15:22:29
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Half-metallic ferromagnetic behavior in (Ga, Cr)N and (Ga, Cr, V)N compounds for spintronic technologies: Ab-initio and Monte Carlo methods
摘要： In this article, we investigate the magnetic- and electronic-proprieties of GaN doped with simple- and double-impurities utilizing Ab-initio and Monte Carlo studies. We have predicted that (Ga, Cr)N and (Ga, Cr, V)N compounds exhibit ferromagnetic- and halfmetallic-behavior with 100% spin-polarization at the Fermi-level. Moreover, we have found that Ga1-xCrxN and Ga1-2xCrxVxN (x = 0.04, 0.05 and 0.06) show a 2nd order ferromagnetic transition and that their Tc is above room temperature. These predictions make (Ga, Cr)N and (Ga, Cr, V)N compounds strong-candidates for spintronic-technologies.
关键词： Ab-initio calculations,Monte Carlo method,Diluted magnetic semiconductors,Spintronic,Gallium Nitride
更新于2025-09-23 15:22:29
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Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study
摘要： Using the augmented plane wave + local orbitals method with different approximation functionals, we investigate systematically the electronic, optical and elastic properties of stannite-type Cu2CdGeSe4. Among different approximation functionals, the modi?ed Becke–Johnson (mBJ) potential with Hubbard-corrected parameter U (mBJ + U) gives the most reliable results on the electronic properties of Cu2CdGeSe4 in comparison with the experimental data. Elastic modulus, elastic constants and the Poisson’s ratio of Cu2CdGeSe4 were calculated using the Elastic software package. Optical properties such as wide spectrum of absorbed photon energy, namely 1.3–27.2 eV, high absorption coef?cient (above 104 cm?1) and optical anisotropy suggest the application of Cu2CdGeSe4 in solar cells.
关键词： electronic structure,optical properties,Optical materials,elastic properties,ab initio calculations
更新于2025-09-23 15:21:21
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High-throughput ab initio calculations on dielectric constant and band gap of non-oxide dielectrics
摘要： High-k dielectrics, materials having a large band gap (Eg) and high dielectric constant (k) simultaneously, constitute critical components in microelectronic devices. Because of the inverse relationship between Eg and k, materials with large values in both properties are rare. Therefore, massive databases on Eg and k will be useful in identifying optimal high-k materials. While experimental and theoretical data on Eg and k of oxides are accumulating, corresponding information is scarce for non-oxide dielectrics with anions such as C, N, F, P, S, and Cl. To identify promising high-k dielectrics among these material groups, we screen 869 compounds of binary carbides, nitrides, sulfides, phosphides, chlorides, and fluorides, through automated ab initio calculations. Among these compounds, fluorides exhibit an Eg-k relation that is comparable to that of oxides. By further screening over ternary fluorides, we identify fluorides such as BiF3, LaF3, and BaBeF4 that could serve as useful high-k dielectrics.
关键词： band gap,dielectric constant,High-k dielectrics,non-oxide dielectrics,ab initio calculations
更新于2025-09-23 15:21:01
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Chromophores in cellulosics, XVIII. Degradation of the cellulosic key chromophore 5,8-dihydroxy-[1,4]-naphthoquinone under conditions of chlorine dioxide pulp bleaching: a combined experimental and theoretical study
摘要： DHNQ is one of the key chromophores occurring in all types of aged cellulosics. This study investigates the degradation of DHNQ by chlorine dioxide at moderately acidic (pH 3) conditions, corresponding to the conditions of industrial bleaching ("D stage"). The degradation involves three major pathways. As initial reaction, a hydrogen transfer from DHNQ to chlorine dioxide via a PCET mechanism occurs to form a radical DHNQ(cid:2) and chlorous acid. DHNQ(cid:2) is then attacked by water to give a pentahydroxynaphthalene radical PHN(cid:2) that is stabilized by strong delocalization of the non-paired electron into its aromatic ring. PHN(cid:2) immediately disproportionates to give the observable intermediate 1,2,4,5,8-pentahydroxynapththalene (I), which was comprehensively con?rmed by NMR and MS (path A). In the presence of excess ClO2, I is immediately further oxidized into acetic acid, glycolic acid, oxalic acid and CO2 as the ?nal, stable, and non-colored products (path C). In the absence of excess ClO2, elimination of water from I regenerates DHNQ (path B), so that at roughly equimolar DHNQ/ClO2 ratios ClO2 is fully consumed while a major part of DHNQ is recovered. To avoid such DHNQ "recycling" under ClO2 consumption—and to completely degrade DHNQ to colorless degradation products instead—ClO2 must be applied in at least ?vefold molar excess relative to DHNQ.
关键词： Density functional theory (DFT),Ab initio calculations,Yellowing,Cellulose,Brightness,Chromophores,5,8-dihydroxy-[1,4]-naphthoquinone,Chlorine dioxide,Brightness reversion,Pulp bleaching
更新于2025-09-23 15:21:01
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Effect of DFT methods on electronic structure and <i>K</i> -absorption spectra of InPS <sub/>4</sub> : detailed studies of the optical, thermoelectric and elastic properties
摘要： The effect of exchange-correlation potential on InPS4 electronic structure was studied by applying GGA, GGA+U, mBJ, and mBJ+U potentials in the Kohn–Sham framework. The use of mBJ+U in full potential APW+lo method results in reliable K-absorption spectrum, which consists of nearly full experimental peaks of right intensity. The remarkable discrepancy between 1e w^( ) and 1e w?( ) occurs at 0 eV, 4 eV, 6 eV, and 9.5 eV, indicating the strong anisotropic optical properties of InPS4 at these energy levels. At 4 eV, the optical absorption of InPS4 has high order of 105cm?1 magnitude for wide energy range, at least within 4–20 eV. The figure of merit ZT achieves its highest value of about 0.8–1. InPS4 is a p-type semiconductor for chemical potential μ ranging from 0 eV to about 1.6 eV, but it is an n-type semiconductor for μ of about 1.6–2.7 eV. The Poisson’s ratio is equal to 0.26 and B/G@1.75. Indium thiophosphate InPS4 possesses rather low deformation resistance with the Young and shear moduli of 38.47 GPa and 15.27 GPa, respectively.
关键词： thermoelectric properties,elastic properties,optical properties,ab initio calculations,x-ray spectrum
更新于2025-09-23 15:19:57
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[Springer Series on Atomic, Optical, and Plasma Physics] Gaseous Ion Mobility, Diffusion, and Reaction Volume 105 || Summary and Prognosis
摘要： Gaseous ion mobility, diffusion, and reaction have been studied by swarm techniques for about 120 years. Many important discoveries have been made, including the existence of electrons, ions, and isotopes; verification of quantum mechanics; the NTE equation; the tensorial nature of diffusion coefficients; and the usefulness of DTMS for studying ion–neutral reactions. The chapter reviews the progress in theoretical descriptions, numerical methods, and ab initio calculations of transport coefficients, highlighting the need for further research in molecular ion–neutral systems and the potential of models in understanding gaseous ion data.
关键词： DTMS,ion–neutral reactions,Boltzmann equation,swarm techniques,gaseous ion mobility,ab initio calculations,diffusion,IMS
更新于2025-09-23 15:19:57