类钴Rh18+离子3P63d9-3P53d10,3P63d9-3P63d84p跃迁的计算

用多组态自洽场方法，结合提出的半经验拟合公式，计算了高离化态类钴Rh^18 离子3p^63d^9—3p^53d^10，3p^63d^9—3p^63d^84p跃迁和振子强度，并与实验进行了比较．     

类钴Pd19+离子3p63d9-3p53d10,3p63d9-3p83d84p跃迁的计算

用多组态自洽场方法,结合我们提出的半经验拟合公式,计算了高离化态类钴Pd19+离子3p63d9-3p53d10,3p63d9-3p83d84p跃迁和振子强度,并与实验符合得较好。     

类钴pd19+离子3p63d9-3p53d10,3p63d9-3p63d84p跃迁的理论计算

用多组态自洽场方法,结合我们提出的半经验拟合公式,计算了高离化态类钴3p63d9-3p53d10,3p63d9-3p63d84p跃迁和振子强度,并与实验符合得较好.     

高Z类钴Te25+离子3p63d9-3p53d10,3p63d9-3p63d84p跃迁及振子强度的计算

用多组态自洽场方法,结合我们提出的半经验拟合公式,计算了高Z类钴Te25+离子3p63d9-3p53d10,3p63d9-3p63d84p跃迁和振子强度,与实验符合得较好。     

Heats of formation of 3d and 4d transition metal hydrides

One electron energy spectra are used to explain the heats of formation of stoichiometric transition metal hydrides across the 3d and 4d rows. The trends agree reasonably with existing experimental information. The magnitudes are predominantly (but not exclusively) determined by the formation of a metal-H bonding band. In contrast to the screened proton model, the result is not directly related to the Fermi level density of states.     

X-ray absorption spectra: K-edges of 3d transition metals,L-edges of 3d and 4d metals,and M-edges of palladium

The X-ray absorption spectra of the 3d and 4d transition metals have been calculated within the single-particle approximation by a new linearized augmented plane wave method. The spectra, calculated with sharp atomic and band-structure single-particle levels, have been convoluted with a Lorentzian broadening function whose width is the sum of that of the core hole and the excited electrons. Plots are shown for (i) the K-edge fine structures up to at least 100 eV above the edge for Ca, Ti, Cr, Co, Cu, and Zn, (ii) the L_{2, 3} white lines for Ca, Ti, Cr, Co, and Cu, (iii) the L₃ white lines for Sr, Zr, Nb, Ru, Rh, and Pd, and (iv) the M_{2, 3} and M_4,5 spectrum of Pd. Systematic features which depend on the crystal structure and the placement of the Fermi level with conduction band are briefly discussed.     

EPR of 3d 5 and 3d 8 Ions in Crystals With Perchlorate Structure at High Pressure

EPR spectra for ions Ni 2+ (3d 5 ) and Mn 2+ (3d 5 ) substituting Zn 2+ in crystals Zn(BF 4 ) 2 ·6H 2 O are studied within a wide range under hydrostatic pressure in X and Q bands. It is shown that the pressure changes to a considerable extent the spectrum parameters of ion Mn 2+ , reducing axial parameter b_{2}^{0} and increasing cubic one b_{4}^{0} at 9 kbar pressure, there is no temperature dependency of parameter b_{2}^{0} . Hydrostatic pressure changes linearly the initial splitting of ion Ni 2+ and results to a change in D(b_{2}^{0}) sign, which means the spin levels inversion at 3.5 kbar.     

Massive higher spin supermultiplets in 3d

Here we give a brief review of the explicit construction for massive higher spin supermultiplets developed in collaboration with I.L. Buchbinder and T.V. Snegirev [1].     

Universality aspects of the 2d random-bond Ising and 3d Blume-Capel models

We report on large-scale Wang-Landau Monte Carlo simulations of the critical behavior of two spin models in two- (2d) and three-dimensions (3d), namely the 2d random-bond Ising model and the pure 3d Blume-Capel model at zero crystal-field coupling. The numerical data we obtain and the relevant finite-size scaling analysis provide clear answers regarding the universality aspects of both models. In particular, for the random-bond case of the 2d Ising model the theoretically predicted strong universality’s hypothesis is verified, whereas for the second-order regime of the Blume-Capel model, the expected d = 3 Ising universality is verified. Our study is facilitated by the combined use of the Wang-Landau algorithm and the critical energy subspace scheme, indicating that the proposed scheme is able to provide accurate results on the critical behavior of complex spin systems.     

Surface properties of 3d transition metals

Using the projector augmented wave method within density functional theory, we present a systematic study of the layer relaxation, surface energy and surface stress of 3d transition metals. Comparing the calculated trends for the surface energy and stress with those obtained for 4d and 5d metals we find that magnetism has a significant effect on the surface properties. Enhanced surface magnetic moments decrease the size of the surface relaxation, lower the surface energy and surface stress, leading to compressive stress in Cr and Mn.