First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Bibi, Robeen; Zada, Zeshan; Khan, Abdul Ahad; Azam, Sikander; Irfan, Muhammad; Ismail, Muhammad; Haq, Bakhtiar Ul; Ahmad, Manzoor; Khan, Saleem Ayaz

doi:10.1016/j.jssc.2021.122388

Cited by 18 publications

(7 citation statements)

References 41 publications

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“…This is supported by the non-negative or positive values of the net magnetic moments (MM) of the ThMn 2 Si 2 and ThMn 2 Ge 2 compounds by both the PBE–GGA and GGA + U approximations. Due to the compounds’ ferromagnetic nature, both in this study and in earlier research [ 13 , 16 , 21 , 22 , 28 , 30 , 31 ], the parallel magnetic moment was the primary focus of our work. Furthermore, the calculation due to the GGA + U approximation provided a value with a higher scale or magnitude, compared with other currently known potentials, as it frequently dealt with d-shell-localized electrons of the Mn atom and raised its MM to some level in comparison with the PBE–GGA approximation.…”

Section: Resultsmentioning

confidence: 96%

“…In line with the preceding discussion, several researchers have tried to physically explore the physical structure and magnetic properties of ThMn 2 X 2 (X = Si, Ge) compounds to some extent, although theoretical evidence is still lacking. Because of their attracting physical properties, some research has already been done on members of the same class of materials [ 21 , 22 , 23 , 24 , 25 , 26 ]. The current study was prompted in part by a knowledge gap in the fundamental structural, electronic, and magnetic properties of ternary intermetallic ThMn 2 Si 2 and ThMn 2 Ge 2 compounds, which were not well known or improved, in comparison with their counterparts.…”

Section: Introductionmentioning

confidence: 99%

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GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

et al. 2022

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Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn2X2 (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew–Burke–Ernzerhof (PBE–GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) approach was employed to improve the electrical and magnetic properties. In contrast with both the paramagnetic (PM) and antiferromagnetic (AFM) phases, the ThMn2X2 compounds were optimized in a stable ferromagnetic (FM) phase, which was more suited for studying and analyzing magnetic properties. The electronic band structures (BS) and the density of state (DOS) were computed using the two PBE–GGA and GGA + U approximations. The thorium (Th)-based ThMn2X2 compound has full metallic character, due to the crossing and overlapping of bands across the Fermi level of energy, as well as the absence of a gap through both spin (up and down) channels. There was a significant hybridization between (Mn-d and (X = Si and Ge)-p states of conduction band with Th-f states in the valence band. The total magnetic moment of ThMn2Si2 in the ferromagnetic phase was 7.94534 μB, while for ThMn2Ge2 it was 8.73824 μB with a major contribution from the Mn atom. In addition, the ThMn2Ge2 compound’s total magnetic moment confirmed that it exhibits higher ferromagnetism than does the ThMn2Si2 compound.

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Section: Resultsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

et al. 2022

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“…We studied all these properties by using, full potential linearized augmented plane wave (FPLAPW) through WIEN-2k code [11][12][13][14][15][16][17][18], within the framework of the DFT [19][20][21][22][23][24][25][26]. The exchange correlation energy was calculated by means of the local density approximation (LDA) and the generalized gradient approximation (GGA) [27][28][29][30][31][32][33][34][35][36][37][38]. At the interstitial region the convergence of energy Eigen values are obtained by expending the wave function, in plane wave basis sets with a cut-off of RMT Kmax=7, where RMT and Kmax, are the smallest muffin-tin radius and largest magnitude of vector K in plane wave expansion, respectively.…”

Section: Computational Details and Structure Descriptionmentioning

confidence: 99%

Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

Rahman¹,

Khalid²,

Aamer³

et al. 2023

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We presents our analysis on structural electronic and optical properties of TlX and TlMX2 (M =In, Ga; X = Te, Se, S) compound, by first principle density functional theory (DFT).These chalcogenide have a place with a group of the low-dimensionals semiconductors having chains or layered design. They are of critical interested as a result of, their exceptionally anisotropics properties, semiconductivity and photoconductivity, non direct impacts in their IV qualities (counting a district of negatived differentials opposition), exchanging and memories impacts, secondly symphonious opticals age, relaxors conduct and possible application for optoelectronics devices. We reviews the crystals structured of TlMX2 compound, their transports properties below surrounding condition, test and hypothetical investigations of the electronics construction, transports properties and semiconductors metal phased transition below highly tension, and successions of temperature instigated primary phased transition with middle disproportionate state. Electronics natured of the ferroelectrics phased transition in the previously mentione mixes, just as arelaxors conduct, nano domain and conceivable event of quantums specks in dopeds and illuminated precious crystals are examined.

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“…6,7 Usually, the magnetoresistance is metallic thin films, which are able to vary the resistivity in relation to the external field. [8][9][10][11][12][13][14] The G-MR are diverse applications like spin values, spin filter, are also a key role in the major magnetic field sensor. 15,16 Many symmetries of intermetallic phases (Zintl) are found and are more important for the material magnetic properties, which are a highly valuable phase for the single-molecule magnetics and read head.…”

mentioning

confidence: 99%

“…However, these are employed in previous research to examine different physical aspects of intermetallic (zintl phase) compounds. [7][8][9][10]12,14,16 Recent years have seen a lot of research interest in the ternary intermetallic compounds with the stoichiometric ratio of 1:2:2 and a formula with representation RT 2 X 2 where (R)-rare Earths, (T)-transition metals and (X)-p block elements, respectively. 18 Due to the presence of wide range of intriguing physical features, including superconductivity, effect of heavy fermion, intermediate valence, magnetic complex structures along with several transitions, and so on.…”

mentioning

confidence: 99%

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn₂Si₂ (X=Dy, Er) Compounds

Zada¹,

Khan²,

Khan³

et al. 2023

ECS J. Solid State Sci. Technol.

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Detailed Structural, thermoelectric, electronic and magnetic properties of the ternary rare-Earth based XMn2Si2 (X=Dy, Er) Compounds, are investigated using the full-potential linearized augmented-plane wave (FP-LAPW) method with generalized gradient approximation (GGA+U) in ferromagnetic phase. The basic calculations of optimization are found with the support of (PBE-GGA) to realize theoretical consistency with existing experimental consequences, although for the enhancement of magneto-electronic part the (GGA+U) technique is employed. We have identified theoretically that the ferromagnetic is the most suitable phase among three studied phases for these compounds agree well with previous experimental works. The electronic band structure indicates that these compounds are metallic through both spin channels in the FM phase. A secure hybridization occurs between the elements Dy/Er-f and Mn-d states in the valence band and the Si-p state in the conduction band. The total magnetic moments verify that the rare-Earth based DyMn2Si2 ternary inter-metallic compound showcases stronger ferromagnetic behavior patterns than the ErMn2Si2 compound. We estimated the Seebeck coefficient S, electrical and thermal conductivities, and the ZT in this study over the temperature range of 0 to 800 K. The ErMn2Si2 is a viable contender for high-temperature applications in waste heat management because of its high ZT values in the high-temperature region in thermoelectric devices.

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First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Cited by 18 publications

References 41 publications

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn₂Si₂ (X=Dy, Er) Compounds

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First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Cited by 18 publications

References 41 publications

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Tuned optoelectronic and thermoelectric properties of TIMX2 through M=Ga,In X=S,Se,Te intercalation

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X=Dy, Er) Compounds

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Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn₂Si₂ (X=Dy, Er) Compounds