《微电子学与计算机》征稿简则

一、《微电子学与计算机》是介绍微电子学与计算机理论探索,展示微电子学与计算机方面学术和工程应用成果的专业刊物,计算技术、微电子技术中文核心期刊,中国科学技术引文数据库来源期刊,为促进学术交流和科研成果的转化,引导和推动我国微电子学与计算机技术方面的发展.

Large and nonlinear electric field response in a two-dimensional ferroelectric Rashba material

The achievement of electrical spin control is highly desirable.One promising strategy involves electrically mod-ulating the Rashba spin orbital coupling effect in materials.A semiconductor with high sensitivity in its Rashba constant to external electric fields holds great potential for short channel lengths in spin field-effect transistors,which is crucial for preserving spin coherence and enhancing integration density.Hence,two-dimensional(2D)Rashba semiconductors with large Rashba constants and significant electric field responses are highly desirable.Herein,by employing first-principles calculations,we design a thermodynamically stable 2D Rashba semiconductor,YSbTe_(3),which possesses an indirect band gap of 1.04 eV,a large Rashba constant of 1.54 eV·Åand a strong electric field response of up to 4.80 e·Å^(2).In particular,the Rashba constant dependence on the electric field shows an unusual nonlinear relationship.At the same time,YSbTe_(3)has been identified as a 2D ferroelectric material with a moderate polarization switching energy barrier(~0.33 eV per formula).By changing the electric polarization direction,the Rashba spin texture of YSbTe_(3)can be reversed.These out-standing properties make the ferroelectric Rashba semiconductor YSbTe_(3)quite promising for spintronic applications.

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

Theoretical Investigation on Photoionization and Dissociative Photoionization of Toluene

The photoionization and dissociation photoionization of toluene have been studied using quantum chemistry methods. The geometries and frequencies of the reactants, transition states and products have been performed at B3LYP/6-311＋＋G（d,p） level, and single-point energy calculations for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level. The ionization energies of toluene and the ap- pearance energies for major fragment ions, C7H7＋, C6H5＋, C5H6＋, C5H5＋, are determined to be 8.90, 11.15 or 11.03, 12.72, 13.69, 16.28 eV, respectively, which are all in good agree- ment with published experimental data. With the help of available published experimental data and theoretical results, four dissociative photoionization channels have been proposed： CTHT＋＋H, C6Hs＋＋CH3, C5H6＋WC2H2, CsHs＋＋C2H2＋H. Transition structures and intermediates for those isomerization processes are determined in this work. Especially, the structures of C5H6＋ and C5H5＋ produced by dissociative photoionization of toluene have been defined as chain structure in this work with theoretical calculations.

Electronic Chart Display and Information System

This paper introduces the most advanced form of electronic chart display and information systems (ECDIS) which complies with the Performance Standards for ECDIS established by the International Maritime Organization (IMO) and the International Hydrographic Organization (IHO).It also describes the key features and the important functions of ECDIS.Then the future development of ECDIS in marine is discussed.

Electronic and optical properties of anion-doped c-ZrO_2 from first-principles calculations

Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.

CT characteristics of ovarian dysgerminoma

Objective: To study the CT features of ovarian dysgerminoma. Methods: CT findings of 11 cases with pathologically-proved dysgerminoma of ovary were retrospectively analyzed. Results: All the 11 cases were solitary. The maximum diameter of lesion was averagely 17.1 cm. The tumor presented as a solid (n = 8) or cystic-solid (n = 3) mass. After contrast medium administration, the solid component of the lesions showed prominent enhancement on CT scan. Blood vessels were found in 5 masses. Of the 11 cases with ovarian dysgerminoma, invasion of adjacent structure (n=4), ascites (n=6) and adenopathy in pelvic wall (n=3) were demonstrated. Conclusion: Ovarian dysgerminoma has its CT characteristics. Associated with clinic data, CT is helpful in the diagnosis and differential diagnosis of ovarian dysgerminoma.

E-pH diagram of ZnS-H_2O system during high pressure leaching of zinc sulfide

The values of GΘ,EΘ or pH from 110 to 160℃ were calculated and the relevant potential expressions were obtained.E-pH diagrams of ZnS-H2O system at oxygen partial pressure of 0.8 MPa,ionic activity of 1.0 and different temperatures were drawn through thermodynamical calculation.With the temperature increasing,the stable regions of S and Zn(Ⅱ) in the E-pH diagrams become gradually larger,but the amplification decreases over 150℃.The impacts of leaching parameters,such as temperature,liquid to solid ratio,initial acidic concentration,leaching time,oxygen partial pressure and stirring speed on the leaching rate of Zn(Ⅱ) and conversion rate of S in the single factor of high pressure leaching experiment of ZnS in autoclave,were studied.The leaching residue was examined by X-ray fluorescence(XRF) chemical composition identification and X-ray diffraction(XRD) phase identification,and the content of the leaching solution was tested by inductively coupled plasma-atomic emission spectrometry(ICP).The experimental results indicate that the leaching rate of zinc increases from 60.05% to 97.85% and the conversion rate of sulfur increases from 38.90% to 80.92% with the temperature increasing from 110℃ to 150℃,5:1 of liquid-to-solid ratio,150 g/L of initial acidic concentration,120 min of leaching time,0.8 MPa of oxygen partial pressure,and 480 r/min of stirring speed,which tend to be stable over 150℃.The experimental results correspond with theoretical calculation.

Molecular Dipole Moment Computed with Ab Initio MKS Charges

Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have been investigated. HF/6-311+G(2d, 2p) was found to be the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is about 0.1969 D.

Structural and Bonding Properties of Al_(n)C_(4)^(−/0)(n=2−4)Clusters:Anion Photoelectron Spectroscopy and Theoretical Calculations

We measured the photoelectron spectra of Al_(n)C_(4)^(−)(n=2−4)clusters by using size-selected anion photoelectron spectroscopy.The structures of Al_(n)C_(4)^(−/0)(n=2−4)clusters were explored with quantum chemistry calculations and were determined by comparing the theoretical results with the experimental spectra.It is found that the most stable structure of Al_(2)C_(4)^(−) anion is a C_(2v)symmetry planar structure with two Al atoms interacting with two C_(2)units.In addition,Al_(2)C_(4)^(−) anion also has a D∞h symmetry linear structure with two Al atoms located at the two ends of a C_(4)chain,which is slightly higher in energy than the planar structure.The most stable structure of neutral Al_(2)C_(4)has a D∞h symmetry linear structure.The most stable structure of Al_(3)C_(4)^(−) anion is a planar structure with three Al atoms interacting with two C_(2)units.Whereas neutral Al_(3)C_(4)cluster has a C_(2v)symmetric V-shaped bent structure.The global minima structures of both Al_(4)C_(4)^(−) and neutral Al_(4)C_(4)are C_(2)h symmetry planar structures with four Al atoms interacting with the ends of two C_(2)units.Adaptive natural density partitioning analyses of Al_(n)C_(4)^(−)(n=2−4)clusters show that the interactions between the Al atoms and C_(2)units have bothσandπcharacters.

Oxidation of chalcopyrite in air-equilibrated acidic solution: Inhibition with phenacyl derivatives

The effects of 4-(2-hydroxyphenyl)-2-(morpholin-4-yl)-1,3-thiazole(Pr02), 1-(3,5-dibromo-2-hydroxyphenyl)-1-oxoethan-2-yl-N,N-diethyldithiocarbamate(Pr04) and 1-(5-bromo-2-hydroxy-3-methylphenyl)-1-oxoethan-2-yl-Oethyl xanthate(Pr06) on the aqueous oxidation of chalcopyrite(CuFeS2) in air-equilibrated solution at a temperature of 25 ℃ and a pH of 2.5 were studied. The effects were investigated by using potentiodynamic polarization, electrochemical impedance spectroscopy(EIS), scanning electron microscopy coupled with energy dispersive X-ray(SEM/EDX) analysis, aqueous batch experiments, Fourier transform infrared(FTIR) spectroscopy, Raman scattering and quantum chemical calculations. It is found that the anodic current densities decrease in the order of EtOH > Pr02 > Pr04 > Pr06. These results, along with those of the EIS measurements, show that Pr02, Pr04 and Pr06 are effective anodic inhibitors of chalcopyrite aqueous oxidation. Both Raman scattering and FTIR spectroscopy indicate that the elemental sulfur, polysulfide and ferric oxyhydroxides that form on the surface of the mineral are not responsible when it comes to the aqueous oxidation inhibition of chalcopyrite. Quantum chemical calculations show that the adsorption of the tested compounds on the chalcopyrite surface is energetically favorable and so, it can explain the inhibiting effects that were observed.

First principles calculation on electronic structure,chemical bonding,elastic and optical properties of novel tungsten triboride

The electronic structures,chemical bonding,elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory(DFT) within generalized gradient approximation(GGA).The calculated energy band structures show that the hP24 phase WB3 is metallic material.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states.Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics.Basic physical properties,such as lattice constant,bulk modulus,shear modulus and elastic constants Cij were calculated.The elastic modulus E and Poisson ratio υ were also predicted.The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner.Detailed analysis of all optical functions reveals that WB3 is a better dielectric material,and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.

征稿启事

《微电子学与计算机》是中国航天时代电子公司第七七一研究所主办的微电子技术与计算机科学的专业刊物,介绍微电子学与计算机领域的理论探索。