First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X = Pr, Nd, and Pm) hexagonal oxides

Tariq, Bilal; Murtaza, G.; Hassan, Ali; Razzaq, Samia; Khalil, R.M. Arif; Hussain, Muhammad Iqbal; Ismail, Khawar; Nazir, Ghazanfar; Alotaibi, Nouf H.

doi:10.1016/j.ssc.2023.115229

Solid State Communications

2023

DOI: 10.1016/j.ssc.2023.115229

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First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X = Pr, Nd, and Pm) hexagonal oxides

Bilal Tariq

G. Murtaza

Ali Hassan³

et al.

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Cited by 15 publications

References 37 publications

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Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach

Niaz,

Shah,

Khan

et al. 2024

Energy Tech

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Lead‐free double perovskites are now assumed to be suitable candidates for green energy harvesting in particular as active materials for solar cells and thermoelectric generators, which can meet future generation energy needs. Therefore, we explore the Au‐based halide double perovskites X2Au+Au3+Br6 (X = Cs, Rb) from the first principles approach. Density functional theory (DFT) is utilized to explore the electronic structure with DFT code Quantum ESPRESSO. The mechanical, thermodynamic, and structural stability is ensured from Burn‐Haun criterion, formation energies, and Goldschmidt factors, respectively. The examined materials have stable structures with direct band gaps i.e. 1.54 and 1.72 eV. The existence of band gaps in the visible region motivates us to explore the optical properties, which give fascinating outcomes. The absorption coefficients and optical conductivity peaks are found to be significant in the visible region i.e., ≈104 cm−1 and ≈1015 s−1, respectively. Additionally, the thermoelectric properties are also investigated using Boltzmann transport theory. There are several good gestures for the usage in the thermoelectric generators since the values of Seebeck coefficients (446.5, and 225.2 μV K−1), power factors (1.75 × 1011 W mk−2 s, and 1.24 × 1011 W mk−2 s), and figure of merits (0.92 and 0.73) are noteworthy for Cs2AuAuBr6 and Rb2AuAuBr6, respectively, at room temperature T = 300 K.

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Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach

Niaz,

Shah,

Khan

et al. 2024

Energy Tech

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Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

Ismail,

Parveen,

Zia

et al. 2023

Appl. Phys. A

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Half metallic ferromagnetic (HMF) are key materials for quantum computing information storage devices and green energy. So, the structural, electronic, optical, and magnetic properties of SMoO2 (S = Na, K, Rb, Cs) are studied by quantum simulations based on density functional theory (DFT) within WIEN2K code. The Perdew − Burke − Ernzerhof (PBE + GGA) was used for the exchange correlation potential to study the said compounds. The volume optimization properties indicated that these compounds have minimum ground state energy in monoclinic crystal structure with space group 12 C2/m. Moreover, electronic band gap properties and density of states (DOS) graphs depicted the metallic nature for spin up a channel and semiconductor nature for spin down channel. This confirms the half-metallic ferromagnetism (HMF), and Heisenberg's classical model confirms the 100% spin polarization. Various frequency dependent optical parameters explain the optical properties. The double exchange process, crystal field energy ∆Ecry, direct Δx(d), and indirect exchange energies Δx(pd), is demonstrated by the quantum ferromagnetic behavior. The negative value of Δx(pd) and magnetic exchange constants confirm the ferromagnetism due to the quantum exchange mechanism of electrons. In addition to the above, it has been noted from the density of states that Mo d-states are responsible for the response of half metallic nature of these compounds. The magnetic parameter values of SMoO2 (S = Na, K, Rb, and Cs) show higher magnetic moment and major contribution coming from the Mo atom. Hence the studied results show that these compounds are valuable materials for spintronic applications.

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From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

Jawad,

Ur Rahman,

Hussain Mirza

et al. 2024

Chemical Physics

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First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X = Pr, Nd, and Pm) hexagonal oxides

Cited by 15 publications

References 37 publications

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

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First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X = Pr, Nd, and Pm) hexagonal oxides

Cited by 15 publications

References 37 publications

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X2Au+Au3+Br6 (X = Cs, Rb) Using a First‐Principles Approach

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X2Au+Au3+Br6 (X = Cs, Rb) Using a First‐Principles Approach

Ab initio calculations of structural, electronic, optical, and magnetic properties of delafossite SMoO2 (S = Na, K, Rb, Cs) for spintronics

From wide band gap semiconductor to visible light responsive material: The role of Li in K2PdO2

Contact Info

Product

Resources

About

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach

Revealing the Structural, Electronic, Optical, and Thermoelectric Aspects of the Gold‐Based Double Perovskites X₂Au⁺Au³⁺Br₆ (X = Cs, Rb) Using a First‐Principles Approach