First-principles Study of Spin-wave Excitations of 3$d$ Transition Metals with Linear Combination of Pseudo-atomic Orbitals

Abstract

We have employed the generalized Bloch theorem to evaluate the spin stiffness constants of 3$d$ transition metals (bcc-Fe, fcc-Co, and fcc-Ni) within the linear combination of pseudo-atomic orbitals (LCPAO). The spin stiffness constants were obtained by fitting the spin-wave energy curve, which relates to the total energy difference and the spiral vectors. In order to convince the reliable spin stiffness constants, we also provided the convergences of spin stiffness constants in terms of the cutoff radius and the number of orbitals. After observing the specific cutoff radius and the basis orbital, at which the spin stiffness constant converges, we used those two parameters to compute the Curie temperature by using the mean field approximation and the random phase approximation. For the latter approximation, we applied the so-called Debye approximation, which is intended to reduce very significantly many required wavevectors to evaluate the Curie temperature. We claimed that our results are in good agreement with both other calculations and experiments.

arXiv comment8 pages, 4 figures

References in corpus (12)

• Ab-initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
• Exchange interactions and temperature dependence of the magnetization in half--metallic Heusler alloys
• Magnons in real materials from density-functional theory
• Exchange interactions and Curie temperature in (GaMn)As
• An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations
• First-principles calculations of spin spirals in Ni2MnGa and Ni2MnAl
• Exchange interactions and local moment fluctuation corrections in ferromagnets at finite temperatures based on non-collinear density-functional calculations
• Reliability and applicability of magnetic force linear response theory: Numerical parameters, predictability, and orbital resolution
• Exchange parameters and adiabatic magnon energies from spin-spiral calculations
• First principles simulations of the magnetic and structural properties of Iron
• Implementation of Generalized Bloch Theorem Using Linear Combination of Pseudo-Atomic Orbitals
• Magnetic exchange coupling and Curie temperature of Ni(1+x)MnSb (x=0, 0.25, 0.5, 0.75, 1) from first principles

Cited by in corpus (3)

• Applied electric field on zigzag graphene nanoribbons: reduction of spin stiffness and appearance of spiral spin density waves
• Impossibility of Increasing N$\acute{\text{e}}$el Temperature in Zigzag Graphene Nanoribbon by Electric Field and Carrier Doping
• Carrier-induced Antisymmetric-symmetric Tendencies of Spin Stiffness in Zigzag Graphene Nanoribbons