Journal ArticleDOI
Electronic and magnetic properties of the Co2-based Heusler compounds under pressure: first-principles and Monte Carlo studies
Mikhail A. Zagrebin,Mikhail A. Zagrebin,Vladimir V. Sokolovskiy,Vladimir V. Sokolovskiy,Vasiliy D. Buchelnikov +4 more
TLDR
In this article, structural, magnetic and electronic properties of stoichiometric Co2 YZ Heusler alloys have been studied by means of ab initio calculations and Monte Carlo simulations.Abstract:
Structural, magnetic and electronic properties of stoichiometric Co2 YZ Heusler alloys (Y = Cr, Fe, Mn and Z = Al, Si, Ge) have been studied by means of ab initio calculations and Monte Carlo simulations. The investigations were performed in dependence on different levels of approximations in DFT (FP and ASA modes, as well as GGA and GGA + U schemes) and external pressure. It is shown that in the case of the GGA scheme the half-metallic behavior is clearly observed for compounds containing Cr and Mn transition metals, while Co2FeZ alloys demonstrate the pseudo half-metallic behavior. It is demonstrated that an applied pressure and an account of Coulomb repulsion (U) lead to the stabilization of the half-metallic nature for Co2 YZ alloys. The strongest ferromagnetic inter-sublattice (Co–Y) interactions together with intra-sublattice (Co–Co and Y–Y) interactions explain the high values of the Curie temperature obtained by Monte Carlo simulations using the Heisenberg model. It is observed that a decrease in valence electrons of Y atoms (i.e. Fe substitution by Mn and Cr) leads to the weakening of the exchange interactions and to the reduction of the Curie temperature. Besides, in the case of the FP mode Curie temperatures were found in a good agreement with available experimental and theoretical data, where the latter were obtained by applying the empirical relation between the Curie temperature and the total magnetic moment.read more
Citations
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Journal ArticleDOI
Magnetic properties and half metallic behavior of the Full-Heusler Co2FeGe alloy: DFT and Monte Carlo studies
M. Mouatassime,Y. Selmani,S. Idrissi,L. Bahmad,F. Goumrhar,Hicham Labrim,Abdelilah Benyoussef +6 more
TL;DR: In this article, the authors have used the generalized gradient approximation GGA for the treatment of exchange energy and correlation of Co2FeGe alloys, and they have also taken into account the strong correlations orbital of Co and Fe atoms by applying the GGA+U approximation founded on density functional theory.
Journal ArticleDOI
Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements
Srikrishna Ghosh,Subhradip Ghosh +1 more
Journal ArticleDOI
First-principles calculations and experimental studies on Co2FeGe Heusler alloy nanoparticles for spintronics applications
TL;DR: In this article, the authors reported the synthesis and physical properties of Co2FeGe (CFG) Heusler alloy (HA) nanoparticles (NPs) using the co-precipitation method.
Journal ArticleDOI
Magnetism and half-metallicity in bulk and (100), (111)-surfaces of Co2ScSb full Heusler alloy for spintronic applications
Ramesh Paudel,Jingchuan Zhu +1 more
TL;DR: In this paper, the half-metallicity of the Co2ScSb Heusler alloys was investigated using GGA and GGA+U approximations.
Journal ArticleDOI
Structural, elastic, electronic, and magnetic properties of Si-doped Co2MnGe full-Heusler type compounds
TL;DR: The structural, electronic, magnetic and elastic properties of Co2MnGe1-x6 (x = 0, 0.25, 0., 0.75) compounds are investigated by first-principles calculations within the generalized gradient approximation (GGA) as mentioned in this paper.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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A Class of Methods for Solving Nonlinear Simultaneous Equations
TL;DR: In this article, the authors discuss certain modifications to Newton's method designed to reduce the number of function evaluations required during the iterative solution process of an iterative problem solving problem, such that the most efficient process will be that which requires the smallest number of functions evaluations.
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