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Title: The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations

Abstract

The structural, electronic, magnetic, and optical properties of Mn-based Heusler Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) alloys are calculated by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. It is found that Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} alloys are half-metallic ferrimagnetic and their magnetic moments are in good agreement with the Slater–Pauling relationship. The calculations reveal that all alloys have a pseudo-gap in the majority-spin channel except for x = 0.75 and x = 1 which have a real gap in the majority-spin channel. The spin polarization is quite large for whole series, and it reaches to a value of 100% for x = 0.75 and x = 1. Our calculated results clearly show that with the Ge substitution, the lattice parameter linearly decreases while the bulk modulus increases. Moreover, the calculated formation energies confirm that these alloys are stable chemically. The optical properties, including the real and imaginary parts of the dielectric function, reflectivity, and absorption spectra, were also investigated. The results show that the dominant behavior, at energy below 1 eV, is due to interactions of free electrons in the system. The increment of Ge concentration leads to an increasemore » in the plasma frequency of metallic spin channel.« less

Authors:
;  [1];  [2];  [3];  [4]
  1. University of Birjand, Department of Physics, Faculty of Science (Iran, Islamic Republic of)
  2. University of Isfahan, Department of Physics, Faculty of Science (Iran, Islamic Republic of)
  3. Birjand University of Technology, Department of Basic Sciences (Iran, Islamic Republic of)
  4. Vali-e-Asr University of Rafsanjan, Department of Physics (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22771319
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; CONCENTRATION RATIO; DIELECTRIC MATERIALS; ELECTRON-ELECTRON INTERACTIONS; FORMATION HEAT; HEUSLER ALLOYS; LANGMUIR FREQUENCY; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE BASE ALLOYS; REFLECTIVITY; SPIN ORIENTATION; WAVE PROPAGATION

Citation Formats

Amirabadizadeh, Ahmad, Emami, Seyyed Amir Abbas, Nourbakhsh, Zahra, Sadr, Seyyed Mojtaba Alavi, and Baizaee, Seyyed Madhy. The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4344-6.
Amirabadizadeh, Ahmad, Emami, Seyyed Amir Abbas, Nourbakhsh, Zahra, Sadr, Seyyed Mojtaba Alavi, & Baizaee, Seyyed Madhy. The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations. United States. doi:10.1007/S10948-017-4344-6.
Amirabadizadeh, Ahmad, Emami, Seyyed Amir Abbas, Nourbakhsh, Zahra, Sadr, Seyyed Mojtaba Alavi, and Baizaee, Seyyed Madhy. Tue . "The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations". United States. doi:10.1007/S10948-017-4344-6.
@article{osti_22771319,
title = {The Structural, Electronic, Magnetic, and Optical Properties of Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} Heusler Alloys: First-Principles Calculations},
author = {Amirabadizadeh, Ahmad and Emami, Seyyed Amir Abbas and Nourbakhsh, Zahra and Sadr, Seyyed Mojtaba Alavi and Baizaee, Seyyed Madhy},
abstractNote = {The structural, electronic, magnetic, and optical properties of Mn-based Heusler Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) alloys are calculated by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. It is found that Mn{sub 2}ZrGa{sub 1−x}Ge{sub x} alloys are half-metallic ferrimagnetic and their magnetic moments are in good agreement with the Slater–Pauling relationship. The calculations reveal that all alloys have a pseudo-gap in the majority-spin channel except for x = 0.75 and x = 1 which have a real gap in the majority-spin channel. The spin polarization is quite large for whole series, and it reaches to a value of 100% for x = 0.75 and x = 1. Our calculated results clearly show that with the Ge substitution, the lattice parameter linearly decreases while the bulk modulus increases. Moreover, the calculated formation energies confirm that these alloys are stable chemically. The optical properties, including the real and imaginary parts of the dielectric function, reflectivity, and absorption spectra, were also investigated. The results show that the dominant behavior, at energy below 1 eV, is due to interactions of free electrons in the system. The increment of Ge concentration leads to an increase in the plasma frequency of metallic spin channel.},
doi = {10.1007/S10948-017-4344-6},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}