Structure Of Transition Metal Alloys Research Articles

Application of the average T-matrix-atomic sphere approximation to the calculation of the electronic structure of transition metal alloys

Results are presented of a calculation of the electronic spectra of TiCo and Ni3Mn alloys using the linear average T-matrix-atomic sphere approximation (AT-ASA) previously proposed by the authors. An estimate was made of the accuracy and efficiency of the method. The influence of input parameters on the accuracy of the calculation was studied.

Electronic structure of transition metal alloys and intermetallics: Charge transfer and its implications for Mössbauer effect measurements

The Mossbauer effect provides several measures of charge transfer and bonding effects in compounds, namely in its measured quadrupole fields and isomer shifts. The isomer shifts offer a unique sampling of such transfer and these shifts will be juxtaposed against other experimental measures. Charge transfer estimates obtained in electronic structure calculations for transition metal alloys are inspected in light of known isomer shift trends and the competing contributions to „charge transfer” elucidated.

A Fast KKR-CPA Method and Electronic Structure of Transition Metal Alloys

A Fast KKR-CPA Method and Electronic Structure of Transition Metal Alloys

Electron structure of transition-metal alloys with arbitrary far order

Thus, the generalization of multiple scattering formalism presented above permits calculation of the electron energy spectrum and state density in binary alloys of transition elements with arbitrary far order. Calculations performed for the ordered alloy FeCo show that the method can be used successfully for study of real systems of this type. The features of electron subsystem evolution with change in order completely determine the character of the order-disorder phase transition.

CPA Calculation of the Electronic Structure of Transition Metal Alloys with Muffin-Tin Potential Model

A new method of calculation of the coherent potential approximation combined with the Korringa-Kohn-Rostoker method of the band structure calculation is proposed. The electronic structure of Fe–Al and Pd–Al alloys are calculated by this method. The concentration dependence of the electronic specific heat coefficient, the (high field) susceptibility and the nuclear spin-lattice relaxation time of the alloys is discussed in the light of the calculation.

Remarks on the electronic structure of transition metal alloys

The changes in electronic specific heat, residual resistivity and thermoelectric power caused by the introduction of different impurities into transition metals are calculated in the low impurity concentration limit by a localized perturbation method. The electronic structure of the pure transition metals is described by a tight-binding d band and an overlapping free-electron s band. It turns out that, in this model, simple relations connect the three quantities to the d-band structure and to the charge difference between host and impurity. The predictions of the model are shown to be frequently very different from those of the rigid band model.