Half-metal calculations of CoZrGe half-Heusler compound by using generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) methods

Özdemir, Evren G.; Merdan, Ziya

doi:10.1088/2053-1591/ab502b

Cited by 13 publications

(6 citation statements)

References 33 publications

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“…The study of electronic structure for ferromagnetic semi-Heusler alloys has been studied earlier in analogous compounds. 40,48,49 To investgate the similar nature for our system, we calculated the spin polarized calculation and understand their electronic and magnetic properties by the help of density of states (DOS) corresponding to the stable configuration.…”

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

“…From the DOS plot as shown in figure (3), it is clear that MnNbAs, MnNbSb, FeNbSn and FeNbPb semi-Heusler compounds are half-metallic ferromagnet under GGA and mBJ calculations. For the confirmation of accuracy of half-metallicity, we used second approximation called mBJ potential, which gives more accurate result for Heusler compounds 40,48,49 and perovkites 50,51 and shows similar types of DOS distribution near Fermi level except slight shifting Fermi level towards conduction and valence bands. Thus, all systems are halfmetallic ferromagnetic materials, which are also clear from band structure for the families along with the high symmetry points of the first Brillouin zone of mBJ calculations.…”

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

“…From table (3), the total magnetic moment obtained by using GGA and mBJ methods are 1.00 µ B /f.u for all compounds, which comes from Slater-Pauling and confirmed these are ferromagnetic analogous to the previously reported compounds. 40,48 The spin magnetic moment of transition elements Mn-3d, Fe-3d and Nb-4d atoms have increased after applying mBJ over GGA but total magnetic moments remain the same. This is because, 3d-elements show positive spin magnetic moment and 4d-element has a negative spin magnetic moment, which cancel each other and finally shows total magnetic remains the same under both approximations.…”

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

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Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

Yadav¹,

Bhandari²,

Kaphle³

et al. 2020

Preprint

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The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural stability of the alloys were considered wherein ferromagnetic state is found to stable. The halfmetallic states are observed from the density of states and band structure calculations.The total magnetic moments found for all studied compounds are 1 µ B /f.u., which obey Slating-Pauling rule for semi-Heusler with ferromagnetic behavior. The calculated elastic constant C ij , cohesive energy, and formation energy confirmed that these materials are mechanically stable. Among the four system, MnNbAs is found to have the highest ductility while the remaining systems are found to be brittle in nature.These properties confirmed that among others, MnNbAs is one of the novel candidate for spintronic devices applications.

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Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 99%

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Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

Yadav¹,

Bhandari²,

Kaphle³

et al. 2020

Preprint

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“…They are quite distinctive from other materials with their 100% spin polarization properties around Fermi energy levels, since one of the spin-up or spin-down electron states cuts the Fermi energy level, the other does not [15][16][17][18][19][20]. Half-metallic properties of some half-full, quaternary Heusler alloys [21][22][23][24][25][26], diluted magnetic semiconductors [27][28][29][30], perovskite/double perovskite compounds [31,32] have been extensively studied in recent years. Different from simple or double perovskite groups, variant perovskite compounds have been studied intensively in recent years.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

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The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

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“…These alloys can be found in Hg 2 CuTi or Cu 2 MnAl structures and space numbers of 216 or 225 [3][4][5][6][7]. Heusler alloys can be synthesized with XYZ, X 2 YZ, and XX'YZ chemical formulations as half-Heusler [8][9][10][11], full Heusler [12][13][14][15], and quaternary Heusler [13][14][15][16][17][18][19][20] alloys, respectively. With the discovery of half-metallic characteristics of NiMnSb half-Heusler alloy by de Groot, interests in halfmetal alloys have increased considerably [21].…”

Section: Introductionmentioning

confidence: 99%

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

Özdemir

Doğruer

2021

Phys. Scr.

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The first-principle calculations of PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k for GGA and GGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of the AFM and FM phases. In each method and alloy used, spin-up electrons showed metallic character. In the GGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In the GGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.

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Half-metal calculations of CoZrGe half-Heusler compound by using generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) methods

Cited by 13 publications

References 33 publications

Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

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