Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)

Qazi, Uzma; Mehmood, Shahid; Ali, Zahid; Khan, Imad; Ahmad, Iftikhar

doi:10.1016/j.physb.2021.413361

Cited by 29 publications

(5 citation statements)

References 85 publications

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“…Moreover, gadolinium (Gd) and ruthenium (Ru) atoms are responsible for the total magnetic moment due to their main contribution to electronic transitions compared to barium (Ba) and oxygen (O) atoms (see figure 4). Additionally, and as illustrated in table 2, some magnetic moments values reported in the literature on Gd and Ru atoms where compared to our results [12,[44][45][46]. The negative value of interstitial magnetic moment refers to a ferrimagnetic arrangement where the gadolinium (Gd) and ruthenium (Ru) spins have antiparallel alignment.…”

Section: Magnetic Propertiessupporting

confidence: 78%

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

2023

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The highly successful generalized gradient approximations PBE-GGA and GGA+U were employed to study in addition to the crystal structure, the electronic, magnetic, and optical properties of the double perovskite material noted Ba2GdRuO6. For this purpose, the use of ﬁrst principle calculation, which is considered a signiﬁcant tool to investigate the properties of this kind of materials, could provide a better understanding of their possible potential applications. The stability of this new material of cubic form is validated by optimizing its structure, and tolerance factor. The electronic structure of Ba2GdRuO6 shows its semiconductor behavior, which provide band gaps energy values of 1.024 eV and 1.316 eV for both GGA and GGA+U approximations, respectively. The antiferromagnetic phase originated from the strong magnetization between the Gd-4 f and Ru-4d orbitals producing a magnetic moment equal to 3.99 µB. Furthermore, its optical properties exhibit a high optical conductivity of 105(W.cm)−1, an ideal band gap energy, high dielectric constants, and a strong light absorption coefﬁcient in the visible and UV electromagnetic spectrum, making this newly designed material a promising candidate for high optoelectronic performance perovskite solar cells.

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Section: Magnetic Propertiessupporting

confidence: 78%

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

2023

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“…

y www.nature.com/scientificreports/ features, which has kickstarted a genuine interest in the applied fields of material sciences [11][12][13] .The variability in their electronic structures presses the materials to vary in behaviour, ranging from metallic to insulating and even to associated half-metallic to spin polarisation, resulting in a plethora of half-metallic materials like ferromagnetic (FM), ferrimagnetic (FiM), and antiferromagnetic (AFM) with significant responses in diverse technological domains. Half-metallic ferromagnet (HMF) compounds, first anticipated by De Groot et al 14 , are currently the most appealing materials in this decade since they exhibit exceptionally unique electronic structures in which one spin channel exhibits a metallic character, backed by the majority of metallic spin electrons, and the other spin channel reflects a semi-conducting/insulating character, aided by the marginal spin electrons.

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confidence: 99%

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

Sofi

Gupta

2022

Sci Rep

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In the hunt for novel materials, we present self-consistent ab initio simulations of the structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M = Np, Pu) perovskites within the context of density functional theory. The structural stability and thermodynamic concerns are fixed by relaxing the crystal structure and computing the energy of formation, respectively. Furthermore, the decisive physical features of given materials have been outlined using the optimised lattice constant retrieved from structural optimizations. The ground state magnetic phase stability is ascertained by minimizing Birch Murnaghan's equation of state in distinct magnetic phases, upholding the ferromagnetic phase (FM) as the ground state magnetic phase, which is further backed by positive Curie Wiess constant values. To specify the electronic structure, a mix of the two approximations GGA and GGA + mBJ has been executed, both of which assert the half-metallic character, culminating in 100% spin polarisation at the Fermi level. The study of the magnetic moment and Curie temperature of each material has further been assessed in the present study. Apart from half-metallicity, the thermoelectric response of the present materials is quantified by exploring the chemical potential dependency of several transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor, etc. Moreover, the thermoelectric competence has been tested using a zT calculation, adapting values of 1.01 and 0.987 at 300 K for RbNpO3 and RbPuO3, respectively. The high electronic zT at encompassing temperatures uncovers the significant utility of these materials in both low-and high-temperature thermoelectric device applications. In essence, the comprehensive survey of these alloys could certainly open up their possibilities in spintronics, thermoelectric, and solid-state (RTG) device applications.

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“…Muhammad Saeed et al studied the alkali niobates, i.e., ANbO 3 , structurally and opto-electronically, and found that these niobates are semiconductors exhibiting indirect bandgaps 24 . SrTMO 3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) were studied electronically, elastically and magnetically by Uzma Qazi et al where they were revealed to be anisotropic, ductile, and mechanically stable 25 . Computationally investigated by Somia et al, AMoO 3 (A = Ca, Sr, and Ba) oxide perovskites have been found to exhibit metallic nature, para-magnetism, mechanical stability, ductility, and anisotropy 26 .…”

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confidence: 99%

First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites

Khattak

Wabaidur

Islam

et al. 2022

Sci Rep

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The intensified quest for efficient materials drives us to study the alkali (Na)-based niobate (NaNbO3) and tantalate (NaTaO3) perovskites while exploiting the first-principles approach based on density functional theory, coded within WIEN2K. While using the Birch Murnaghan fit, we find these materials to be stable structurally. Similarly, the ab-initio molecular dynamics simulations (AIMD) at room temperature reveals that the compounds exhibit no structural distortion and are stable at room temperature. By using the recommended modified Becke–Johnson potential, we determine the electronic characteristics of the present materials providing insight into their nature: they are revealed to be indirect semiconductors with the calculated bandgaps of 2.5 and 3.8 eV for NaNbO3 and NaTaO3, respectively. We also determine the total and partial density of states for both materials and the results obtained for the bandgap energies of these materials are consistent with those determined by the band structure. We find that both compounds exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. The elastic study shows that these compounds are mechanically stable, whereas NaNbO3 exhibits stronger ability to withstand compressive as well as shear stresses and resists change in shape while NaTaO3 demonstrates weaker ability to resist change in volume. We also find that none of the compound is perfectly isotropic and NaNbO3 and NaTaO3 are ductile and brittle in nature, respectively. By studying the optical properties of these materials, we infer that they are promising candidates for applications in optoelectronic devices. We believe that this report will invoke the experimental studies for further investigation.

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Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)

Cited by 29 publications

References 85 publications

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites

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Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)

Cited by 29 publications

References 85 publications

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba2GdRuO6

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba2GdRuO6

Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO3 (M = Np, Pu) perovskites: a computational assessment

First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites

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Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆