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The effect of volume expansion on the magnetic properties of Nd[sub 5]Fe[sub 17] is explored using first-principle electronic structure calculations. A volume expansion of 6% increases the magnetization by ∼6% and the average total exchange parameter by ∼34%. As a result, the Curie temperature (T[sub C]) is expected to increase from 509 to 682 K. Therefore, some nonhybridizing interstitial and substitutional impurities should produce a moderate increase in T[sub C] of Nd[sub 5]Fe[sub 17]. The possible interstitial sites are discussed. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Presents a study of the electronic structure and magnetic properties of iron-rich ternary compounds. Electronic structure; Results and discussion; Conclusions.

Presents a study which reported the electronic and magnetic structure and surface reactivity for R[sub2]T[sub14]B compounds. Description of the electronic structure of R[sub2]T[sub14]B crystals; Overview of the representative Auger spectra for the Nd[sub2]Fe[sub14]B surface; Oxidation of rare-earth alloys exposed to ambient atmosphere.

Carries out the self-consistent spin-polarized electronic structure calculations to derive the magnetic properties of samarium (Sm)[sub2] iron (Fe)[sub17-x]A[subx]. Application of linear-muffin-tin-orbitals method in the atomic sphere approximation; Magnetization and site decomposed magnetic moment per atom as a function of cell volume for Sm[sub2]Fe[sub17]; Site-protected spin-polarized density of states of Sm[sub2]Fe[sub17] for various Fe sites.

Provides information on a study that examined the electronic structure and Curie temperature of YFe[sub12-x]Mo[subx]N[suby] compounds using photoelectron spectroscopy. Experimental procedure; Results and discussion on the study; Conclusions.

Examines the electronic structures of Sm[sub2]Fe[sub17]N[subx] with photoemission and spin-polarized calculations. Examples of rare-earth permanent-magnetic materials with widespread applications; Description of the samples used in the study; Information on the calculated density of states for the clean and nitrided Y[sub2]Fe[sub17] compounds.

The bonding strength and interfacial electronic properties of biphenyldimethyldithiol (HS–CH2–C6H4–C6H4–CH2–SH) adsorbed on Au(111) and polycrystalline cobalt are identified from combined photoemission and inverse photoemission. In order to develop a better understanding of the thiol functional group to metal surface interaction, the stable orientation, bonding site, bonding strength and interfacial electronic properties of methylthiol (S–CH3) adsorbed on Au(111) and Co(0001) have been determined by ab initio density functional calculations. Both experiment and theory suggest that thiol bonding to cobalt surfaces is stronger compared to gold surfaces. The transfer of charge toward the adsorbed sulfur is greater for the thiols on cobalt than on gold. [ABSTRACT FROM AUTHOR]

Deals with a study which investigated the effect of aluminum alloying on the electronic structure and magneto-optical properties of MnBi. Background to the study; Results; Discussion.

First-principles calculations of the atomic and electronic structure of crystalline CoFeB/MgO/CoFeB magnetic tunnel junctions (MTJs) are performed to understand the effect of B on spin-dependent transport in these junctions. The authors find that it is energetically favorable for B atoms to reside at the crystalline CoFeB/MgO interface rather than remain in the bulk of the crystalline CoFeB electrode. The presence of B at the interfaces is detrimental to tunneling magnetoresistance (TMR) because it significantly suppresses the majority-channel conductance through states of Δ1 symmetry. Preventing B segregation to the interfaces during annealing should result in an enhanced TMR in CoFeB/MgO/CoFeB MTJs. [ABSTRACT FROM AUTHOR]