Ion scattering (Me+ → Me) by monatomic films

Discusses the results of computer simulation of the scattering of metal ions low energy (E ₀ = 2–530 eV) films those metals (Me⁺ → Me) with thickness of few atomic layers on a crystalline substrate, conducted in the framework of the model of multi-particle interactions. The effect of conservation for scattered ions with large values of energy, depending from the film crystal structure, has been realized as in the case of scattering on monocrystalls [1]. It has been determined, that the 3–5 atomic layers coating can save the substrate surface from its interaction with bombarding ions in the energy region E ₀ up to 500 eV.     

Features of the structure and dynamics of Me1−x (NH4) x SCN (Me = K, Rb) mixed crystals

Neutron scattering is used to study the structure and dynamics of Me_{1 − x} (NH₄) _x SCN (Me = K, Rb) mixed crystals along the concentration section of 0.0 < x < 1.0 at room temperature 10 and 290 K. Phase transitions in Me_{1 − x} (NH₄) _x SCN mixed crystals are analyzed by neutron powder diffraction. The measured spectra of inelastic incoherent neutron scattering from mixed crystals in a concentration range of 0.0 < x < 1.0 at 10 are transformed into the generalized phonon density of states G(E) in the one-phonon incoherent approximation. Using G(E), we determine the changes in ammonium ion dynamics during phase transitions. Low energy resonance and local translational (two bands) and librational (two bands) modes are observed in the disordered rhombic phase at 10 K. The low energy resonance mode is not found in the ordered monoclinic phase at 10 K, though the local translational mode in the form of two bands and the local librational mode in the form of four bands are present there. The low energy resonance mode appears due to hybridization of the phonon spectrum of the host crystal with rotational tunneling modes of the split librational ground state of the impurity’s molecular ammonium ion.     

Systematic analysis of the structural,elastic, and electronic properties of Ti–Cu–Me (Me=Al,Ga and In) ternary intermetallics

The structural, elastic, and electronic properties of eight intermetallics in Ti–Cu–Me (Me=Al, Ga and In) systems were investigated with the first-principles method. The calculations were performed within the generalized gradient approximation (GGA) with the density functional theory (DFT) using the supercell (SC) method. Calculation results show that the SC approximation is accurate at zero pressure. These intermetallics are classified as stable and metastable in our investigation. The stable phases are those presented in the equilibrium phase diagram at room temperature. The metastable phases are those that usually appear in the equilibrium phase diagram at higher temperatures. The values of calculations show that the TiCuAl, Ti₂CuAl₅, and TiCu₂In compounds are brittle, and the Ti_0.5CuAl_0.5, TiCu₂Al, TiCuGa, Ti₂CuGa₅, and Ti_0.5CuIn_0.5 compounds are ductile at zero pressure.     

Synthesis and physicochemical properties of Li2 Me x Zr1 − x O3 − δ (Me = Nb,Ti; x = 0.05, 0.1) solid solutions

Complex lithium metallates Li₂ Me _x Zr_{1 ? x} O_{3 ? δ} (Me = Nb, Ti, x = 0.05, 0.1) with iso-and heterovalent substitutions for Zr⁴⁺ ions in lithium zirconate are synthesized for the first time using a citrate technique. The inclusion of Ti⁴⁺ and Nb⁵⁺ ions in the crystal structure of Li₂ZrO₃ is confirmed by means of X-ray diffraction and NMR. It is shown that in the temperature range of 750–820 K, Li₂Ti_0.1Zr_0.9O₃ solid solution has higher conductivity than phases of undoped lithium zirconate.     

Giant magnetoresistance of MexMn1−x S (Me=Fe, Cr) sulfides

The structural, electrical, and magnetic properties, as well as the magnetoresistance of polycrystalline Me_xMn_1?x S (Me=Fe and Cr) sulfides were investigated in longitudinal magnetic fields of up to 50 kOe over the temperature range 4.2–300 K. The ferromagnetic compound Fe_xMn_1?x S (x=0.29) exhibits the giant magnetoresistance (GMR) effect with magnitude δ_H=?450% in a field of 30 kOe at 50 K. Antiferromagnetic Cr_xMn_1?x S (x=0.5) sulfide undergoes a transition to the GMR state δ_H～?25% in a field of 30 kOe at 4.2 K) in the region of antiferromagnet-ferromagnet transition (T _c ～66 K). A mechanism of the GMR in these compounds is discussed.     

First principle simulations of the surface diffusion of Si and Me adatoms on the Si(111)3×3-Me surface,Me= Al,Ga, In,Pb

The intriguing but yet still unexplained experimental results of Hibino and Ogino [Phys. Rev. B 54, 5763 (1996); Surf. Sci. 328, L547 (1995)], who have observed single defect movement on an Me induced Si(111)$\sqrt{3}\times \sqrt{3}$ surface, have been revived and theoretically analysed. Using Nudged Elastic Band (NEB) optimization, the minimal energy path for an Si adatom moving on the ideal and vacancy defected surfaces has been obtained and the most probable mechanism of the vacancy mediated single defect diffusion has been established. This mechanism is shown to be responsible for the experimentally observed Si adatom movement and predicts a far easier movement of the Me adatom on vacancy defected Me induced Si(111)$\sqrt{3}\times \sqrt{3}$ surfaces.     

Magnetic phase transitions and magnetoresistance in the La0.7Ba0.3(Mn1−xMex)O3 (Me=Fe,Al) single crystals and La0.7Sr0.3(Mn1−xMex)O3 (Me=Fe,Cr, Al) ceramics

The single crystals of La_0.7Ba_0.3(Mn_1−xFe_x)O₃ (x⩽0.28) and La_0.7Ba_0.3(Mn_1−xAl_x)O₃ (x⩽0.15) compositions were grown using flux method and characterized by X-ray, electrical and magnetization measurements. The Fe-doping above x=0.2 destroys a long range ferromagnetic order thus leading to a spin glass state. It is found that insulating spin glasses exhibit a large magnetoresistance in the paramagnetic region which is comparable to that for ferromagnetic crystals showing metal–insulator transition close to T_C. The magnetic behavior of La_0.7Ba_0.3(Mn_1−xMe_x)O₃ (Me=Fe, Cr, Al) ceramics is in agreement with superexchange magnetic interactions via oxygen.     

(XB2)2(X=Al, Be, Na, Mg)团簇的密度泛函研究

用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对(XB2)2(X=Al,Be,Na,Mg)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的电子结构、振动特性、成键特性和电荷特性等进行了理论研究.结果表明,团簇的几何结构大多是平面结构,通常是B-B键和B-X键共存,较少出现X-X键.团簇的稳定结构中通常是几个呈负电性的B原子形成一个负电中心,而其他B原子和X原子处在端位,且显正电性.     

茂金属配合物[(eat5-C5H4R)Mo(CO)3 ]2(R: SiMe3 ,Si2Me5)的电子结构研究

运用G98W ,采用Lanl2dz基组 ,对茂金属配合物 [(eat5 C5H4R)Mo(CO) 3 ]2 (R :SiMe3 ,Si2 Me5)进行从头算研究 ,探讨配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律 ,以及一些前沿分子轨道的组成特征等 ,结果表明 ,标题配合物结构在能量上是稳定的 ,作为结构单元而存在 .     

~(59)Co(n,p)~(59)Fe,~(59)Co(n,α)~(56)Mn,~(59)Co(n,2n)~(58)Co反应截面的测量

本实验用活化法测量了中子能量在12.8MeV到17.8MeV的~(59)Co(n,p)~(59)Fe,~(59)Co(n,α)~(56)Mn,~(59)Co(n,2n)~(58)Co三个反应道的反应截面值,实验的测量误差在3.3％—6.9％范围内. 本文还计算了反应截面测量误差的协方差矩阵,并将实验测量值与理论计算值进行了比较.另外,还对上述三个反应道的截面进行编评,给出了推荐的激发曲线.     

Electrical and magnetic properties of La0.67Ba0.33Mn1−x (Me) x O3 perovskite manganites: case of manganese substituted by trivalent (Me = Cr) and tetravalent (Me = Ti) elements

The effects of non-magnetic Ti⁴⁺ substitution on the structural, electrical and magnetic properties of La_0.67Ba_0.33Mn_1?x Ti _x O₃ (0≤x≤0.1) are investigated and compared to those existing in La_0.67Ba_0.33Mn_1?x Cr _x O₃ (magnetic Cr³⁺). The structural refinement by the Rietveld method revealed that Ti-doped samples crystallize in the cubic lattice with space group $\mathrm{Pm}\bar{3}\mathrm{m}$ , while samples with Cr crystallize in the hexagonal setting of the rhombohedral $\mathrm{R}\bar{3}\mathrm{C}$ space group for identical contents of dopant. The most relevant structural features are an increase of the lattice parameters, of the cell volume and of the inter-ionic distances with increasing Ti doping level. Both series of samples show a decrease of the paramagnetic–ferromagnetic transition temperature when the amount of chromium or titanium increases. Transport measurements show that when increasing the metal doping, the resistivity increases whereas the metallic behavior of the parent compound La_0.67Ba_0.33MnO₃ is destroyed. For a substitution higher than 5 at.% of Ti and 10 at.% of Cr, the samples exhibit a semiconducting behavior in the whole range of temperature, for which the electronic transport can be explained by variable range hopping and/or small polaron hopping models.     

Electron spin resonance spectrum of radicals in γ-irradiated trimethyl phosphite: P(OMe)4, HP(OMe)3, P(OMe)2, (MeO)3P-P(OMe)3 + and H2COP(OMe)2

The infra-red spectra of 1 : 1 complexes between benzene and chlorine, bromine, and iodine chloride have been studied, with the complexes isolated in a nitrogen matrix at 20 K. The results are interpreted as evidence for an oblique complex structure, with the halogen molecule interacting mainly with one of the C=C bonds.     

Realisations of quantum GL p,q(2) and Jordanian GLh,h′(2)

The quantum group GL _p,q(2) is known to be related to the Jordanian GL_h,h(2) via a contraction procedure. It can also be realised using the generators of the Hopf algebra G _r,s. We contract the G _r,s quantum group to obtain its Jordanian analogue G _m,k, which provides a realisation of GL_h,h(2) in a manner similar to the q-deformed case.     

~(186)W(d,p)~(187)W,~(186)W(d,2n)~(186)Re,~(nat)Fe(p,x)~(56)Co和~(nat)Ti(a,x)~(51)Cr反应激发函数评价

考虑特征γ射线分支比、衰变常数和标准截面等修正,对带电粒子引起的核反应~(186)W(d,p)~(187)W,~(186)W(d,2n)~(186)Re,~(nat)Fe(p,x)~(56)Co和~(nat)Ti(a,x)~(51)Cr的激发函数进行了研究。全面收集了这些反应激发函数的实验测量数据,对这些实验数据进行了分析处理,应用数学方法对分析处理后的实验数据进行了拟合。经过评价,给出了50 Me V以下~(186)W(d,p)~(187)W,~(186)W(d,2n)~(186)Re,~(nat)Fe(p,x)~(56)Co和~(nat)Ti(a,x)~(51)Cr反应激发函数的推荐值。     

~(100)Mo(n,2n)~(99)Mo,~(96)Mo(n,p)~(96)Nb和~(92)Mo(n,α)~(89m+g)Zr反应截面测量

本文报告了在E_n=13.40—14.79MeV中子能区用活化法以~(27)Al(n,α)~(24)Na截面为中子注量标准测得的~(100)Mo(n,2n)~(99)Mo,~(96)Mo(n,p)~(96)Nb和~(92)Mo(n,α)~(89m+g)Zr的反应截面,中子能量是用铌锆截面比法测定的。文中将实验测量值与理论计算值进行了比较,还对上述三个反应的截面进行了编评,给出了推荐的激发曲线。     

~(55)Mn(α,n)~(58m,g)Co,~(55)Mn(α,2n)~(57)Co和~(55)Mn(α,α′n)~(54)Mn反应的激发函数

用活化法和迭靶技术,在入射α粒子能量从10.4到26.5MeV范围内,测量了~(55)Mn(α,n)~(58m,g)Co、~(55)Mn(α,2n)~(57)Co和~(55)Mn(α,α′n)~(54)Mn反应的截面,并同激子模型理论计算作了比较,结果表明在上述反应中存在平衡前发射反应机制。     

(p,n)和(p,2n)反应激发函数的系统学研究

从普朗克(Planck)黑体辐射公式和实验测量数据出发,采用唯象的方法提出了包含两个可调参量,入射质子能量从阈能到150MeV,靶核质量数在44相似文献   

(XB2)2(X=Al, Be, Na, Mg)团簇结构与性质的密度泛函研究

用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G·基组水平上对(XB2)2(X=Al,Be,Na, Mg)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的电子结构、振动特性、成键特性和电荷特性等进行了理论研究.结果表明,团簇的几何结构大多是平面结构,通常是B-B键和B-X键共存,较少出现X-X键.团簇的稳定结构中通常是几个呈负电性的B原子形成一个负电中心,而其他B原子和X原子处在端位,且显正电性.     

Tensor Force Manifestations in ab Initio Study of the 2H(d, γ)4He, 2H(d, p)3H, and 2H(d, n)3He Reactions

The ²H(d, γ)⁴He capture reaction and the ²H(d, p)³H and ²H(d, n)³He transfer reactions at very low energies are studied in an extended microscopic cluster model with a realistic nucleon–nucleon force. Our results show that the tensor force in realistic interactions plays an essential and indispensable role to reproduce the very low-energy astrophysical S factor of these reactions.