ELECTRONIC BAND STRUCTURES OF ANTIFERROMAGNETIC ORDERED ALLOY FePt3

The electronic band structures of an ordered alloy FePt3, having the Cu3Au-type crystal structure, are calculated by using a self-consistent augmented plane wave (APW) method for both non-magnetic (NM) and antiferromagnetic (AF) states. For the NM state, the conduction bands near the Fermi level are hybridized bands which are mainly composed of Fe 3d and Pt 5d orbitals. The Fermi surface shows clearly the nesting feature for the wavevector Q=(π/a, π/a, 0), which would be responsible for the stabilization of the observed AF structure. For the AF state, a large energy splitting of about 4 eV between the spin-up and spin-down bands is found for only Fe 3d states. The magnetic moment at Fe sites is obtained as 3.3µB/Fe, which agrees well with the observed value of 3.3µB/Fe. By comparing the joint densities of states, the difference in optical spectra between the NM and the AF states is clarified.

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An improved LAPW method for the calculation of self-consistent electronic band structures

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/17/8/014 ◽

1987 ◽

Vol 17 (8) ◽

pp. 1671-1679 ◽

Cited By ~ 3

Author(s):

D J Shaughnessy ◽

G R Evans ◽

M I Darby

Keyword(s):

Band Structures ◽

Electronic Band ◽

Self Consistent ◽

Electronic Band Structures

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Electronic band structures and unoccupied densities of states for Lu compounds

Physica B Condensed Matter ◽

10.1016/0921-4526(93)90721-h ◽

1993 ◽

Vol 186-188 ◽

pp. 850-852 ◽

Cited By ~ 14

Author(s):

Katsuhiko Takegahara

Keyword(s):

Band Structures ◽

Electronic Band ◽

Densities Of States ◽

Electronic Band Structures

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Self consistent semi-empirical calculation of the electronic band structures of crystalline solids. Application to graphite monofluoride

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29777300774 ◽

1977 ◽

Vol 73 (6) ◽

pp. 774 ◽

Cited By ~ 4

Author(s):

David E. Parry

Keyword(s):

Crystalline Solids ◽

Band Structures ◽

Electronic Band ◽

Self Consistent ◽

Semi Empirical ◽

Electronic Band Structures

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Structural, electronic, elastic, thermodynamic and phonon properties of LaX (X = Cd, Hg and Zn) compounds in the B2 phase

International Journal of Modern Physics B ◽

10.1142/s0217979216501691 ◽

2016 ◽

Vol 30 (24) ◽

pp. 1650169 ◽

Cited By ~ 3

Author(s):

Osman Örnek ◽

Nihat Arıkan

Keyword(s):

Density Functional ◽

Phonon Dispersion ◽

Band Structures ◽

Pressure Derivative ◽

Electronic Band ◽

Lattice Constants ◽

Density Functional Perturbation Theory ◽

Densities Of States ◽

Electronic Band Structures ◽

Phonon Properties

The ab initio computations have been performed to examine the structural, elastic, electronic and phonon properties of cubic [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds in the [Formula: see text] phase. The optimized lattice constants, bulk modulus, and its pressure derivative and elastic constants are evaluated and compared with available data. Electronic band structures and total and partial densities of states (DOS) have been derived for [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds. The electronic band structures show metallic character; the conductivity is mostly governed by [Formula: see text]-[Formula: see text] states for three compounds. Phonon-dispersion curves have been obtained using the first-principle linear-response approach of the density-functional perturbation theory. The specific heat capacity at a constant volume [Formula: see text] of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds are calculated and discussed.

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