Effects of alloying and strain on the magnetic properties of Fe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>16</mml:mn></mml:msub></mml:math>N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>

Ke, Liqin; Belashchenko, Kirill D.; Schilfgaarde, Mark van; Kotani, Takao; Antropov, Vladimir

doi:10.1103/physrevb.88.024404

Cited by 80 publications

(63 citation statements)

References 42 publications

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“…Substitutional disorder was treated using our implementation of the coherent potential approximation (CPA) [17] with spin-orbit coupling (SOC) included and the MCA energy K calculated following Refs. [18][19][20].…”

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confidence: 99%

Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

Журавлев

Antropov

Vishina

et al. 2017

Phys. Rev. Materials

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confidence: 99%

Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

Журавлев

Antropov

Vishina

et al. 2017

Phys. Rev. Materials

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“…[22][23][24] However these works are mainly based on thin film samples for recording applications. Moreover, the choice of element is rather arbitrary and lacks any supporting theory.…”

Section: -3mentioning

confidence: 99%

“…The aspects of atomic size and affinity to N are always considered in other published works. [22][23][24] The ferromagnetic coupling situation with dopant has not yet been considered in terms of thermal stability. Here, the DFT calculation is used to include the coupling situation.…”

Section: Dft Calculation and Dopant Selectionmentioning

confidence: 99%

DFT calculation and experimental investigation of Mn doping effect in Fe16N2

et al. 2016

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An effective dopant to improve the thermal stability of a Fe16N2 permanent magnet is proposed in this paper. It is demonstrated both theoretically and experimentally that manganese is a promising candidate as dopant in Fe16N2 magnet to improve the thermal stability. Firstly, the atomic moments of the Fe ions with respect to N is investigated by using first-principles DFT calculation. Two possible candidates of elements, including Co and Mn, are compared in terms of its preferred position and magnetic coupling mode. It is found that Mn prefers Fe1 position and ferromagnetic coupling in the Fe16N2 lattice. So Mn is considered as a promising dopant in Fe16N2 magnet to improve its thermal stability. Based on theoretical results, experiments are conducted by a cold-crucible method to prepare (Fe1−xMnx) N bulk samples. The samples are thermal treated at different temperatures to observe their thermal stabilities. X-ray diffraction (XRD) and vibrating sample magnetometer (VSM) are characterized on the samples.

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“…Therefore, as a practical simplification we assumed perfect L1 0 ordering and complete disorder of Fe and Mn atoms within their own sublattice. The method can also be applied to alloys with partial chemical ordering and in principle allows one to study the coupling between magnetic and chemical order parameters [25].To construct the energy functional, we have extended our CPA implementation [26,27] based on the tight-binding linear muffin-tin orbital formalism [28] by special features designed to describe complicated magnetic states. First, we implemented the vector DLM (VDLM) model, in which partially ordered magnetic states are specified by the Curie-Weiss distribution functions p iµ (θ) ∝ exp(α iµ cos θ), where i is the lattice site and µ the component index; α iµ are regarded as variational parameters.…”

mentioning

confidence: 99%

“…To construct the energy functional, we have extended our CPA implementation [26,27] based on the tight-binding linear muffin-tin orbital formalism [28] by special features designed to describe complicated magnetic states. First, we implemented the vector DLM (VDLM) model, in which partially ordered magnetic states are specified by the Curie-Weiss distribution functions p iµ (θ) ∝ exp(α iµ cos θ), where i is the lattice site and µ the component index; α iµ are regarded as variational parameters.…”

mentioning

confidence: 99%

Ab InitioConstruction of Magnetic Phase Diagrams in Alloys: The Case ofFe1−xMnxPt

et al. 2015

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A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple magnetic phases. Application to the Fe 1−x Mn x Pt "magnetic chameleon" system yields the sequence of magnetic phases at T = 0 and the c-T magnetic phase diagram in good agreement with experiment, and a new low-temperature phase is predicted at the Mn-rich end. The importance of non-Heisenberg interactions for the description of the magnetic phase diagram is demonstrated.Magnetic substitutional alloys are often found to excel in applications [1,2], because alloying broadens the parameter space for tuning the desired properties. However, wide tunability, combined with the need to target certain operating temperature ranges, presents a challenge for empirical materials design. Competing magnetic interactions in alloys can produce complicated magnetic phase diagrams (MPD) with multiple magnetic phases [3][4][5][6]. Understanding of the c-T MPD's is therefore essential for the development of advanced magnetic materials. Some MPD's can be computed using the Heisenberg model with empirical or calculated exchange parameters combined with the mean-field approximation (MFA) [7,8] Monte-Carlo simulations [9][10][11][12], or spin-fluctuation theory [13]. However, many systems are not adequately described by the Heisenberg model. In metallic alloys the interaction parameters are sensitive to the electronic structure and population and thereby to the content of the alloy [8,9,11] and to the degree of spin disorder [14]. To avoid the limitations of the Heisenberg model, one can use first-principles spin-dynamics simulations [15] or construct a generalized spin Hamiltonian to map the adiabatic energy surface [16,17] for use in thermodynamic calculations. The energies of disordered spin configurations can also be obtained using the disordered local moment (DLM) model [18,19], where the spin-rotational averaging is done in the coherent potential approximation (CPA). While all these approaches fail in strongly itinerant magnets, they are applicable when the spin moments do not vary by more than 10-20% in different spin configurations. We restrict ourselves to such systems here.First-principles spin-dynamics and the construction of a microscopic generalized spin Hamiltonian are computationally very demanding and unfeasible for most systems of practical interest. We have developed [20] an alternative approach, in which self-consistent DLM and noncollinear CPA calculations are used to construct a Ginzburg-Landau-type totalenergy functional expressed through a small number of relevant magnetic order parameters. Combined with the MFA expression for the magnetic entropy, this method provides the variational free energy. A similar scheme was used to describe the phase transitions in F...

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Effects of alloying and strain on the magnetic properties of Fe16N2

Cited by 80 publications

References 42 publications

Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

DFT calculation and experimental investigation of Mn doping effect in Fe16N2

Ab InitioConstruction of Magnetic Phase Diagrams in Alloys: The Case ofFe1−xMnxPt

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