First-principles study of martensitic transformation and magnetic properties of carbon doped Ni–Mn–Sn Heusler alloys

Xiao, Haibo; Yang, Changping; Wang, Ruilong; Xu, Lingfang; Liu, Guozhen; Марченков, В. В.

doi:10.1016/j.physleta.2016.08.008

Cited by 21 publications

(3 citation statements)

References 29 publications

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“…However, whereas the calculation data show that Ni-Mn-In and Ni-Co-Mn-Sn MetaMSMAs should exhibit the FM configuration as more stable than AFM [34,35], the AFM configuration appeared to be more energetically favorable than FM, e.g. in Zn-or C-doped Ni-Mn-Sn MetaMSMAs [36,37]. This discrepancy may be attributed to the imperfections of the ab-initio methods used; therefore, more elaborated first-principle calculations are still needed to accurately study the complex magnetic configurations and their stability in these alloys.…”

Section: Introductionmentioning

confidence: 76%

Cd-doping effects in Ni–Mn–Sn: experiment and ab-initio study

Ghazinezhad¹,

Kameli²,

Varzaneh³

et al. 2022

J. Phys. D: Appl. Phys.

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Martensitic transformation (MT), magnetic properties, and magnetocaloric effect (MCE) in Heusler-type Ni47Mn40Sn13-xCdx (x = 0, 0.75, 1, 1.25 at. %) metamagnetic shape memory alloys (MetaMSMAs) are investigated, both experimentally and theoretically, as a function of doping with Cd. Ab-initio computations reveal that the ferromagnetic (FM) configuration is energetically more favorable in the cubic phase than the antiferromagnetic (AFM) state in undoped and doped alloys as well. Moreover, it is revealed that the alloys in the ground state exhibit a tetragonal structure confirming the existence of MT, in agreement with the experiments. It was indicated, both in theory and practice, that a reduction of the unit cell volume and an increase of the MT temperature as a function of the Cd doping. Indirect estimations of MCE in the vicinity of MT were carried out by using thermomagnetization curves measured under different magnetic fields up to 5 T. The results demonstrated that the doped alloys exhibit enhanced values of the inverse MCE comparable with those of Ni-Mn-based MetaMSMAs. Maximum magnetic entropy change in a field change of 2 T increases from 3.0 for the undoped alloy to 3.4 and 5.0 for the alloys doped with 0.75 and 1 at.% of Cd, respectively. The inverse and conventional MCE were explored by direct measurements of the adiabatic temperature change under the magnetic field change of 1.96 T. The Cd doping increased the maximum of inverse MCE by nearly 78% from 0.9 K to 1.6 K for the undoped and doped alloys, respectively. The results depicted that Cd doping can effectively tailor the structural, magnetic, and MCE properties of the Ni–Mn–Sn MetaMSMAs.

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Section: Introductionmentioning

confidence: 76%

Cd-doping effects in Ni–Mn–Sn: experiment and ab-initio study

Ghazinezhad¹,

Kameli²,

Varzaneh³

et al. 2022

J. Phys. D: Appl. Phys.

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“…Density of states, transmission probabilities, currentvoltage curves, RRs, and electrodes band structures have been calculated. For our studies, three different sizes of atoms (9,10,12) were considered and we compared various cases of interest. It is found that when the voltage is increased from zero to 2 V, the DV-9AGNR structure, with a huge difference compared to other devices, exhibits the highest RR and the maximum currents under forward bias are obtained for DV-12AGNR and Ndoped-12AGNR devices.…”

Section: Discussionmentioning

confidence: 99%

“…However, for two-dimensional structures (e.g. nanostructure devices such as graphene) the rectification process can be done by creating crystalline defects [7], a shaped structure which contains some defects and possesses asymmetric properties [8][9][10][11][12], or by implementing some impurities into the structure [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Rectification, transport properties of doped defective graphene nanoribbon junctions

2021

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The transport properties and rectification behavior of junctions which contain armchair graphene nanoribbons (AGNRs) with double vacancy defects or nitrogen-doped in three different sizes of 9, 10 and 12 atoms are studied. The non-equilibrium Green function method and density functional based tight-binding approach are used for different computations. The double vacancy (DV) defects are along the direction of current pathways of graphene devices. We calculated transmission probability, density of states, the current–voltage curves, rectification ratio, and electrodes band structures. We found that I–V graph has nonlinear characteristic and displays rectification behavior. Devices which posses the size of 9 atoms show significant sign of rectification in contrast to other cases (10, 12 atoms). But the current value is more important for the device of 12 atoms size. Moreover, it is shown that extra energy bands are created by the DV defects and nitrogen (N) doped atoms. These bands of DV defects and N-doped cause the Fermi level to shift upwards and can change the behavior (n-type semiconductor, or metal-like) of devices of 9, 10 and 12 AGNRs. Also, various orbital distributions of MPSH (molecularly projected self-consistent Hamiltonian) states in the DV-9AGNR device are investigated.

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