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Submitted on 1 Jan 1980
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AMORPHOUS ALLOY Fe-P : STRUCTURAL MODEL, VIBRATIONAL SPECTRA AND
ELECTRONIC STATES
Taiga Fujiwara, Y. Ishii
To cite this version:
Taiga Fujiwara, Y. Ishii. AMORPHOUS ALLOY Fe-P : STRUCTURAL MODEL, VIBRATIONAL SPECTRA AND ELECTRONIC STATES. Journal de Physique Colloques, 1980, 41 (C8), pp.C8-408- C8-408. �10.1051/jphyscol:19808100�. �jpa-00220195�
JOURNAL DE PHYSIQUE CoZZoque C 8 , suppZlment au n08, Tome 4 1 , aoCt 1980, page C8-408
AMORPHOUS ALLOY Fe-P : STRUCTURAL MODEL, V I B R A T I O N A L SPECTRA AND E L E C T R O N I C S T A T E S
T. F u j i w a r a a n d Y . 1 s h i i +
I n s t i t u t e of MateriaZs Science, University of Tsukuba, Ibaraki 305, Japmz.
+~epartrnent o f AppZied ??&sics, (lniversitg of Tokyo, Tokyo 113, Japan.
Abstract
The relaxed structuralmodels of amorphous metallic alloy FelO0-, P , havebeen const- ructed and analyzed1). The pair atomic potentials of M o r s e - t y p e a r e u s e d f o r r e l a x -
ing the DRPHS system consisted of two types of spheres. The analysis of Voronoi poly- hedra can be understood in terms of the tightly captured P-atoms in the framework of Fe-atoms and the change of alloy compo- sition. The anaiysis of r;ne yeon~etrical configuration of the near neighbor Fe shell around P-atoms shows that the symmetry of the local atomic arrangement around P-atoms is very similar to that in the crystalline Fe3P, i.e. about 8 0 8 P-atoms are located inside the trigonalprismformedby Fe-atoms.
The vibrational spectra2) and the elect- ronic states3) have been calculated by the recursion method in the present model. We have found the acoustic and optical branch, which correspond to Fe-FeandP-Fevibration
using the atomic sphere approximation to the KKR method. The secular equation of the KKR method contains the structure con- stant depending upon the one-electron ener- gy. The choice of vanishing kinetic energy outside the muffin-tin spheres greatly simplifies the structure constant. The associated error can be substantially redu- ced by allowing the sphere slightlyoverlap and the starting equation is just the sepa- rate for111 oP 'iiie stsucture cii2 the potec- tial dependent terms. The potential func- tion can be linearized in the neighborhood of an appropriate energy. The resulting secular equation can easily be manipulated by the recursion method. The potential parameters are determined by superposing the charge density of neutral atoms. The strong hybridization of Fe-3d and P-3p band is observed and the electron energy stabilization is attributed to the charge transfer from P to Fe and hybridization.
respectively. The longitudinal and trans-
verse vibrations can not be seen as sepa- References
rated peaks in the density of states but 1) T.Fujiwara and Y.Ishii; to be published in the wavevector dependent spectra. The in J.Phys.F Metal Physics.
first moment and the sound velocity in amor- 2) Y.Ishii and T.Fujiwara; t o b e p u b l i s h e d i n phous systems are reduced by about 10% in J.Phys. F Metal Physics.
comparison with those in crystal. 3 ) T.Fujiwara; to b e p u b l i s h e d i n J. P h y s . Soc
Electronic structure is calculated by J a p a n .
Article published online by EDP Sciences and available at http://dx.doi.org/10.1051/jphyscol:19808100
