Generating magnetic response and half-metallicity in GaP via dilute Ti-doping for spintronic applications

Saini, Hardev S.; Kashyap, Manish K.; Kumar, Manoj; Thakur, Jyoti; Singh, Mukhtiyar; Reshak, A.H.; Saini, G. S. S.

doi:10.1016/j.jallcom.2015.06.278

Cited by 20 publications

(5 citation statements)

References 35 publications

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“…Herein, Perdew-Burke-Ernzerhof + Generalized Gradient Approximation (PBE+GGA) scheme is utilized to examine the electronic properties of the SmFeO 3 , SmMnO 3 and SmCrO 3 perovskites (see figures 2 and 3). In the investigated compounds, majority spin shows metallic nature because of the intersecting of VB and CB across the Fermi level (E F ), however, the minority spin in SmMnO 3 and SmCrO 3 shows semiconducting character, hence, mentioned compounds are found to be HM while SmFeO 3 shows metallic behavior due to overlapping of the VB and CB in both spins [22]. Furthermore, GGA +U is also applied to the mentioned materials with the U values of 4, 3.5, 3.3 and 3.8 eV for Fe, Cr, Sm and Mn, respectively.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 90%

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Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites

Butt,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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Herein, density functional theory is employed for the computation of structural, electro-magnetic and optical properties of the cubic SmXO3 (X=Fe, Mn, Cr) compounds. Enthalpy of formation (H f ) and tolerance factor (τ) were calculated to check the stability of SmXO3 in the cubic structure. The spin polarized electronic band structure (BS) and density of states (DOS) demonstrate the metallic character of SmFeO3 and half metallic ferromagnetic nature of SmMnO3/SmCrO3 compounds, where Sm-5f, Fe/Mn-3d and O-2p play a dominant role. Both materials are found to have magnetic nature and suggested for possible data storage applications. The calculated total magnetic moments for SmFeO3, SmMnO3 and SmCrO3 are 8.85765, 8.99990 and 8.00002 μ B, respectively. Optical properties are computed by computing the optical parameters like dielectric function ε(ω), optical conductivity σ(ω), reflectivity R(ω), refractive index n(ω), extinction coefficient k(ω) and absorption coefficient α(ω). The α (ω) spectrum reveals prominent peaks situated within distinct energy intervals: 7.9 to 9.02 eV for SmCrO3, 7.4 to 8.7 eV for SmFeO3, and 7.4 to 8.4 eV for SmMnO3 compounds. This noteworthy observation points to the promising utility of these compounds in of ultraviolet range of optical devices and spintronic deices.

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Section: Electronic and Magnetic Propertiesmentioning

confidence: 90%

“…Sabir et al [22] reported the physical properties of PrTO 3 (T = V, Cr) including structural, electronic, magnetic, optical, and thermoelectric properties by employing GGA and mBJ approach. The outcomes confirmed that PrTO 3 exhibits a cubic structure and possesses a half-metallic ferromagnetic (HFM) nature in both cases of (T = V, Cr).…”

Section: Introductionmentioning

confidence: 99%

Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites

Butt,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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“…This is a new method to calculate the Curie temperature by the First Principle. The Heisenberg model has shown great success in calculating the Curie temperature of dilute magnetic and semi-metallic ferromagnetic materials [5][6][7][8][9][10]. In recent years, ferromagnetism has been found not only in single-layer materials [11][12][13][14][15], but also in multi-layer materials [16].…”

Section: K T E C mentioning

confidence: 99%

Research on the curie temperature of ferromagnetic system by Monte-Carlo algorithm

Dong

Yan

2022

THERM SCI

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The Monte-Carlo algorithm is an effective method to study the Curie temperature of a ferromagnetic system related to its exchange constant, magnetic moment, and co-ordination number. Curie temperatures of the three types of ferromagnetic systems are calculated, e.g., the hexagonal crystal system, the tetragonal sys-tem, and the orthorhombic system. In order to make the calculated magnetic moment-temperature curve fit a steep slope, the size of the supercell of the ferro-magnetic system is selected as small as possible, and Monte-Carlo steps are per-formed 5000000 times at each temperature. The calculation reveals a significant result: the Curie temperature scales with the exchange constant and the square of the magnetic moment.

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“…De Groot et al, were the first to predict the half-metallicity in a half-Heusler material with the compound MnNiSb [21]. After this prediction a considerable scientific study has been accomplished by the diversified study of HMF's half-Heusler alloys in both theoretical [22][23][24][25][26] and experimental fields [27][28][29]. The half-Heusler XYZ alloys crystalize in a noncentrosymmetric cubic structure (space group F43m, n • 216) known as structure C 1b [30].…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

Hocine,

Youcef,

Nabil

et al. 2024

Rev. Mex. Fís.

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Ab initio calculation of the structural, electronic and optical properties of half-Heusler MgYGa alloy are reported using the FP-LAPW approach of the Density Functional Theory. Generalized Gradient Approximation was used as the exchange and correlation potential for investigating these properties. Structural properties of MgYGa alloy, such as the lattice constants, bulk modulus and pressure derivative of the bulk module have been studied. Electronic properties were investigated by calculating and analyzing the electronic band structure, partial and total density of states graphs for the MgYGa compound. We have found that MgYGa compound has a metallic character. The investigation of optical properties indicates a great interaction between the compound and the incident light.

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Generating magnetic response and half-metallicity in GaP via dilute Ti-doping for spintronic applications

Cited by 20 publications

References 35 publications

Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites

Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites

Research on the curie temperature of ferromagnetic system by Monte-Carlo algorithm

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

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Generating magnetic response and half-metallicity in GaP via dilute Ti-doping for spintronic applications

Cited by 20 publications

References 35 publications

Investigation of structural, electro-magnetic and optical properties of cubic SmXO3 (X=Fe, Mn, Cr) perovskites

Investigation of structural, electro-magnetic and optical properties of cubic SmXO3 (X=Fe, Mn, Cr) perovskites

Research on the curie temperature of ferromagnetic system by Monte-Carlo algorithm

Structural, electronic and optical properties of the Half-Heusler MgYGa alloy Via DFT calculations

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Product

Resources

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Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites

Investigation of structural, electro-magnetic and optical properties of cubic SmXO₃ (X=Fe, Mn, Cr) perovskites