Gaussian modification of neutrino energy loss on strongly screening nuclides ~（55）Co and ~（56）Ni by electron capture in stellar interior

Gaussian modifications of the neutrino energy loss (NEL) by electron capture on the strongly screening nuclides ⁵⁵Co and ⁵⁶Ni are investigated. The results show that in strong electron screening (SES), the NEL rates decrease without modifying the Gamow-Teller (G-T) resonance transition. For instance, the NEL rates of ⁵⁵Co and ⁵⁶Ni decrease more than two and three orders of magnitude for ρ₇=5.86, T₉≤5, Y_e=0.47, Δ=6.3, respectively. In contrast, due to Gaussian modification, the NEL rates increase about two orders of magnitude in SES. Due to SES, the maximum values of the C-factor (in %) on NEL of ⁵⁵Co, ⁵⁶Ni are of the order of 99.80%, 99.56% at ρ₇=5.86 Y_e=0.47 and 99.60%, 99.65% at ρ₇=106 Y_e=0.43, respectively.     

Influence of super-strong magnetic field on the electron chemical potential and β decay in the stellar surroundings

In this paper, considering the quantum effect of electrons in a super-strong magnetic field, the influence of a super-strong magnetic field on the chemical potential of a non-zero temperature electron is analyzed, the rates of β decay under the super-strong magnetic field are studied, and then we compare them with the case without a magnetic field. Here, the nucleus ^63Co is investigated in detail as an example. The results show that a magnetic field that is less than 1010 T has little effect on the electron chemical potential and β decay rates, but the super-strong magnetic field that is greater than 1010 T depresses the electron chemical potential and improves the β decay rates clearly.     

Assignment of Photoelectron Spectra of MC2 （M= V, Cr, Fe, and Co）

Hybrid density functional theory （DFT） calculations are performed to study MC2 （M= V, Cr, Fe and Co） clusters in the neutral and anionic charge states. We find that the equilibrium geometries of MC2 and their anions are all cyclic structures with C2v symmetry, which agrees well with the previous theoretical studies. The Mulliken charge and spin populations of MC2 clusters and their anions are also calculated, and it is found that the electron charge transformations from anions to neutral molecules mainly take place on the M atoms. Time-dependent DFT is used to calculate the excited states, and a theoretical assignment for the features in the experimental photoelectron spectrum is given, which are in good agreement with the available experimental data.     

M@C_(20)H_(20)(M=Sc,V,Cr,Mn,Fe,Co,Ni)几何结构和电子性质的理论研究

采用密度泛函理论(DFT)中的广义梯度近似(GGA)方法对M@C_(20)H_(20)(M=Sc,V,Cr,Mn,Fe,Co,Ni)几何结构和电子性质进行了计算研究.几何结构优化发现,过渡金属原子M内掺到C_(20)H_(20)笼时,都稳定于碳笼中心.能隙和内掺能计算发现,M@C_(20)H_(20)的热力学稳定性随着M原子序数的增大而逐渐减弱,内掺M原子使得其动力学稳定性大幅度下降,但是其中Ni@C_(20)H_(20)结构仍然具有良好的热力学和动力学稳定性,其有望在实验中被成功合成出来.电子性质研究发现,随着M原子序数的逐渐增大,M原子对M@C_(20)H_(20)前线轨道的贡献也越来越大,M@C_(20)H_(20)(M=Sc,V,Cr,Mn,Fe,Co)都具有一定的磁矩,而Ni@C_(20)H_(20)为闭壳层结构,磁矩为零.     

Structural and Thermodynamic Properties of M3W3N （M=Fe,Co, Ni）

Ternary transition metal nitrides, Fe3 W3N, Coa W3N, and Nia WaN~ are studied by the use of interatomic potentials acquired from lattice inversion. The study indicates that Fe3 WaN would be more stable than the other compounds in the family of intermetallic tungsten nitrides. The investigation of phonon density of states indi- cates that the lower frequency modes are mostly excited by the metal atoms, and the higher frequency modes are mostly excited by the nitrogen atoms. A qualitative analysis is carried out with the relevant potentials for the phase stability and vibrational modes.     

First-principles study of structural,electronic, and magnetic properties of Mn4XGe3 （X = Fe,Co,Ni）

In order to search for promising candidates for spintronic applications, this paper systematically studies three ternary compounds based on Mn5Ce3 by using a full-potential linearized augmented plane wave method within the density functional theory. Through structure optimization and electronic structure calculations, it finds that Mn4FeCe3 and MnaCoCe3 have much higher spin-polarization than original intermetallic compound Mn5Ce3, although the spin polarization of MnaNiCe3 is lower than that of Mn5Ce3. The calculated result is in agreement with experiment in the case of Mn4FeCe3. Both of them can be taken as promising candidates for spintronics applications because of their high spin-polarization and compatibility with semiconductors.     

Measurement of K X-ray intensity ratios in Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn employing carbon and nitrogen projectiles – VTT method

A method is suggested to effect the self absorption correction in a different way to estimate the K X-ray intensity ratios particularly when heavy ions are used as projectiles. Employing this method, the K_β/K_α intensity ratios are measured in some 3d shell elements by using Carbon and Nitrogen ions as exciting agents. The K_β/K_α intensity ratios thus obtained in the present work are compared with the intensity ratios due to some previous authors and also with Scofield theoretical values. Received 14 August 2000 and Received in final form 3 January 2001     

Dielectric and infrared properties of SrTiO3 single crystal doped by 3d （V,Mn, Fe,Ni） and 4f （Nd,Sm, Er） ions

In this study, the effects of doping by 3d （V, Mn, Fe, Ni） and 4f （Nd, Sm, Er） ions on dielectric and infrared properties of SrTiO3 （STO） single crystals are investigated. It is well known that doping of the SrTiO3 can change the dielectric properties of the STO from an insulator to an n-type semiconductor, and even to a metallic conductor. Dielectric and infrared （IR） properties of the undoped STO and doped STO single crystals are analyzed using dielectric spectroscopy （80 kHz-5 MHz）, transmission （200 cm^-1-4000 cm^-1）, and reflection spectroscopy （50 cm^-1-2000 cm^-1）. It is found that doping by the 3d ions reduces the value of dielectric permittivity, but the trend of temperature dependence of the dielectric permittivity remains almost unchanged. On the other hand, dielectric spectroscopy measurements for samples doped by 4f ions show the anomalous behaviors of the dielectric permittivity at temperatures around the temperature of the structural phase transition. There are two fractures of temperature dependences of inverse dielectric permittivity εr^-1 （T）. Transmittance spectroscopy measurements show that there are differences in the shape of the spectrum in the mid-IR region between the undoped STO and the one doped by 4f ions. The differences in the reflectance spectrum between the STO：Nd and STO are analyzed in detail.     

Y12TM（TM=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn）团簇的电子结构与磁性研究

基于第一性原理,在密度泛函理论框架下,用广义梯度近似(GGA)研究了二十面体Y12TM(TM=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn)团簇的电子结构和磁性,计算了它们的束缚能(BE)、中心原子到表面原子的间距、最高占据轨道(HOMO)、最低占据轨道(LUMO)及其能隙.研究表明:Y13、Y12Sc、Y12Ti、Y12V、Y12Cr团簇的主体原子和杂质原子呈现出铁磁性作用,而Y12Mn、Y12Fe、Y12Co、Y12Ni、Y12Cu、Y12Zn团簇的主体原子和杂质原子呈现出反铁磁作用.     

内掺过渡金属非典型富勒烯M@C22(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni) 几何结构、电子结构、稳定性和磁性的密度泛函研究

采用密度泛函理论中广义梯度近似对非典型富勒烯C₂₂和过渡金属内掺衍生物M@C₂₂(M=Sc,Ti,V,Cr,Mn,Fe,Co和Ni)的几何结构和电子结构进行计算研究.发现非典型富勒烯C₂₂的基态结构是含有一个四碳环的单重态笼状结构.过渡金属原子的掺入明显提高了体系的稳定性. C-M键既有一定共价性又有一定离子性.磁性、能级图、轨道分布和态密度图分析表明: M原子的3d轨道和碳笼的C原子的原子轨道之间存在较强的轨道杂化. Ti, Cr, Fe和Ni内掺的结构出现磁性完全猝灭现象. Sc和碳笼间是弱反铁磁作用, V,Mn和Co与碳笼间是弱铁磁作用.