Electronic structure magnetization

Singh, D.J., 1988, Electronic structure, magnetism and stability of Co-doped NiAl, Phys. Rev. B 46 14392. Vvedensky, D.D., 1992, Theory of X-ray absorption fine structure, in Unoccupied electronic states fundamentals ofXANES, EELS, IPS and BIS, Topics in Applied Physics, Vol. 69, J.C. Euggle and J.E. Inglesfiels, eds. Springer, Berlin. 

An intriguing iso-osmabenzene with an allenic (1,2,4-cyclohexatrienic) structure was reported its X-ray crystallographic determination confirmed the presence of an -hybridized carbon atom in the ring [298], Martin and coworkers surveyed the criteria for judging the aromaticity of various metallabenzenes (resonance energy, molecular structure, electronic structure, magnetic resonance, chemical reactivity), concluding that whereas aromaticity is undoubtedly present, metallabenzenes show specific reactions such as the formation of a cyclopentadienyl semisandwich metal complex [299],... 

Chuistov K.V., Shpak A.P., Perekos A.E., Rud A.D., Uvarov V.N. (2003) The small metallic particles fabrication methods, atomic and electronic structure, magnetic properties and practical applications, Uspekhi Fiziki Metallov 4, 235-270 (in Russian). 

Melting point electronic structure magnetic properties catalytic properties selectivity... 

Electronic Structure, Magnetic Ordering in BEDT-TFF Charge Transfer Salts... 

General concepts involved in magnetochemical studies. Magnetic moments of ferro- and ferriheme and certain of their compounds. Interpretation in terms of electronic structure. Magnetic moment of native hemoglobin and its interpretation. Question whether the hemes are stabilized or oriented essentially independently of one another. Evidence in favor of latter alternative. Discrepancies between observed... 

Noodleman, L., 8c Baerends, E. J. (1984). Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-Xa valence bond theory. Journal of the American Chemical Society, 106, 2316. 

Venanzi T J 1982 Nuclear magnetic resonance coupling constants and electronic structure in molecules J. Chem. Educ. 59 144-8... 

Podloucky R, Zeller R and Dederichs P H 1980 Electronic structure of magnetic Impurities calculated from first principles Phys. Rev. B 22 5777... 

Chartler A, D Arco P, DovesI R and Saunders V R 1999 Ab initio Flartree-Fock Investigation of the structural, electronic, and magnetic properties of MOjO Pbys. Rev. B 60 14 042-8, and references therein... 

In this chapter shock modification of powders (their specific area, x-ray diffraction lines, and point defects) measurements via analytical electron microscopy, magnetization and Mossbauer spectroscopy shock activation of catalysis, solution, solid-state chemical reactions, sintering, and structural transformations enhanced solid-state reactivity. 

Cambridge) and J. H. van Vleck (Harvard) fundamental theoretical investigations of the electronic structure of magnetic and disordered systems. 

It is clear that an ah initio calculation of the ground state of AF Cr, based on actual experimental data on the magnetic structure, would be at the moment absolutely unfeasible. That is why most calculations are performed for a vector Q = 2ir/a (1,0,0). In this case Cr has a CsCl unit cell. The local magnetic moments at different atoms are equal in magnitude but opposite in direction. Such an approach is used, in particular, in papers [2, 3, 4], in which the electronic structure of Cr is calculated within the framework of spin density functional theory. Our paper [6] is devoted to the study of the influence of relativistic effects on the electronic structure of chromium. The results of calculations demonstrate that the relativistic effects completely change the structure of the Or electron spectrum, which leads to its anisotropy for the directions being identical in the non-relativistic approach. 

G. M. Pastor, R. Hirsch and B. Muhlschleger, Electron correlations, magnetism and structure of small clusters , Phys. Rev. Lett. 72 3879 (1994). 

In order to perform the calculation., of the conductivity shown here we first performed a calculation of the electronic structure of the material using first-principles techniques. The problem of many electrons interacting with each other was treated in a mean field approximation using the Local Spin Density Approximation (LSDA) which has been shown to be quite accurate for determining electronic densities and interatomic distances and forces. It is also known to reliably describe the magnetic structure of transition metal systems. 

After we obtained the self-consistent electronic structure of the magnetic multilayers we calculated the non-local conductivity by evaluating the quantum mechanical linear response of the current to the electric field using an approach developed by Kubo and Greenwood. In this approach the conductivity is obtained from a configurational average of two one-electron Green functions ... 

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