Electronic-structure calculations for amorphous solids using the recursion method and linear muffin-tin orbitals: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow><mml:mrow><mml:mn>80</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><

Nowak, Hans; Andersen, O. K.; Fujiwara, Takeo; Jepsen, O.; Vargas, P.

doi:10.1103/physrevb.44.3577

Cited by 193 publications

(39 citation statements)

References 41 publications

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“…The real-space TB-LMTO method is a rst-principles and self-consistent band calculation based on the LMTO-ASA (atomicsphere approximation) formalism. It is similar to the conventional LMTO-ASA scheme except that the LDOS is obtained in real space using the recursion method rather than in k-space by solving the eigenvalue problem [14,20,26]. In the present study, the calculations were carried out with a LMTO basis of s, p, and d states, for which 31 pairs of recursion coefficients were evaluated.…”

Section: Methodsmentioning

confidence: 99%

“…The local density of states (LDOS) was obtained self-consistently by averaging over a few selected atoms in the central unit cell. A more detailed account of the method was reported by Nowak et al [20] with the paramagnetic electronic structure calculation for a-Fe 80 B 20 . Bratkovsky and Smirnov [21] performed a spin-polarized calculation for a ferromagnetic state of aFe.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Park¹,

Min²

2010

Journal of Magnetics

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The magnetic properties of amorphous Fe were investigated by examining the electronic structures of structurally disordered Fe systems generated from crystalline bcc and fcc Fe using a Monte-Carlo simulation. As a rst principles band method, the real space spin-polarized tight-binding linearized-mun-tin-orbital recursion method was used in the local spin density approximation. Compared to the crystalline system, the electronic structures of the disordered systems were characterized by a broadened band width, smoothened local density of states, and reduced local magnetic moment. The magnetic structures depend on the short range configurations. The antiferromagnetic structure is the most stable for a bcc-based disordered system, whereas the noncollinear spin spiral structure is more stable for a fcc-based system.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Park¹,

Min²

2010

Journal of Magnetics

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“…where Ι is the generalized Stoner parameter for alloys [27,28]. Jaswal [27] postulated the approximate form of Ι in the case of binary alloys…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Electronic Structure of Pt_1-xMn_xand Pt_1-xCr_xDisordered Alloys

Jezierski

1992

Acta Phys. Pol. A

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“…As the order increases, and the energy window -inside which the eigenvalues of the Hamiltonian are useful as single-electron energies-widens, the real-space range of the Hamiltonian increases. For realspace calculations [3,4,5,6,7], it is therefore important to be able to express a higher-order Hamiltonian as a power series in a lower-order Hamiltonian like in (7) and (8), because such a series may be truncated when the energy window is sufficiently wide. The energy-derivative of the radial function ϕ (ε, r) depends on the energy derivative of its normalization.…”

Section: Overviewmentioning

confidence: 99%

Developing the MTO Formalism

Andersen¹,

Saha‐Dasgupta²,

Tank³

et al.

Electronic Structure and Physical Properies of Solids

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Abstract. The TB-LMTO-ASA method is reviewed and generalized to an accurate and robust TB-NMTO minimal-basis method, which solves Schrödinger's equation to N th order in the energy expansion for an overlapping MT-potential, and which may include any degree of downfolding. For N = 1, the simple TB-LMTO-ASA formalism is preserved. For a discrete energy mesh, the NMTO basis set may be given as:in terms of kinked partial waves, φ (ε, r) , evaluated on the mesh, ε0, ..., εN . This basis solves Schrödinger's equation for the MT-potential to within an errorn , as well as the Hamiltonian and overlap matrices for the NMTO set, have simple expressions in terms of energy derivatives on the mesh of the Green matrix, defined as the inverse of the screened KKR matrix. The variationally determined single-electron energies have errorsA method for obtaining orthonormal NMTO sets is given and several applications are presented. OverviewMuffin-tin orbitals (MTOs) have been used for a long time in ab initio calculations of the electronic structure of condensed matter. Over the years, several MTO-based methods have been devised and further developed. The ultimate aim is to find a generally applicable electronic-structure method which is accurate and robust, as well as intelligible.In order to be intelligible, such a method must employ a small, singleelectron basis of atom-centered, short-ranged orbitals. Moreover, the singleelectron Hamiltonian must have a simple, analytical form, which relates to a two-center, orthogonal, tight-binding (TB) Hamiltonian.In this sense, the conventional linear muffin-tin-orbitals method in the atomic-spheres approximation (LMTO-ASA) [1,2] is intelligible, because the orbital may be expressed as:Here, φ RL (r R ) is the solution, ϕ Rl (ε ν , r R ) Y lm (r R ) , at a chosen energy, ε ν , of Schrödinger's differential equation inside the atomic sphere at site R for the single-particle potential, R v R (r R ) , assumed to be spherically symmetric

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Electronic-structure calculations for amorphous solids using the recursion method and linear muffin-tin orbitals: Application toFe80B<

Cited by 193 publications

References 41 publications

Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Electronic Structure of Pt_1-xMn_xand Pt_1-xCr_xDisordered Alloys

Developing the MTO Formalism

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Electronic-structure calculations for amorphous solids using the recursion method and linear muffin-tin orbitals: Application toFe80B<

Cited by 193 publications

References 41 publications

Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Electronic Structures and Noncollinear Magnetic Properties of Structurally Disordered Fe

Electronic Structure of Pt1-xMnxand Pt1-xCrxDisordered Alloys

Developing the MTO Formalism

Contact Info

Product

Resources

About

Electronic Structure of Pt_1-xMn_xand Pt_1-xCr_xDisordered Alloys