Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications

Zia, Ayesha; Murtaza, G.; Ismail, Khawar; Khalil, R.M. Arif; Hussain, Muhammad Iqbal

doi:10.1016/j.cocom.2022.e00737

Cited by 12 publications

(4 citation statements)

References 35 publications

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“…Figure 8h shows the ◂ energy loss function verses energy. The energy loss occurs due to different processes such as heating, scattering of electrons, dispersion and losses occur due to interaction between photoelectrons and other electrons of material known as plasmon losses [39,40]. The maximum energy loss is observed for RbMoO 2 .…”

Section: Optical Propertiesmentioning

confidence: 99%

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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Section: Optical Propertiesmentioning

confidence: 99%

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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“…Furthermore, many of these efforts focus on inorganic halide perovskites; but with different screened spaces and diverse levels of computational robustness. 16–18…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, many of these efforts focus on inorganic halide perovskites; but with different screened spaces and diverse levels of computational robustness. [16][17][18] In this paper, we present the structures, energy gaps, and formation energies of highly stable phases (probably the most stable ones) of 118 inorganic ABX 3 halides. The properties are calculated through an automated framework to determine the highly stable structures using the density functional theory (DFT) integrated with the precision library of Standard Solid-State Pseudopotentials (SSSP) 19 for structure relaxation and PseudoDojo 20 for energy gap calculation.…”

Section: Introductionmentioning

confidence: 99%

Structures, band gaps, and formation energies of highly stable phases of inorganic ABX₃ halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Alqahtani¹,

Alsayoud

Alharbi

2023

RSC Adv.

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“…Consequently, it is apparent that under the same compressive force, the CdGeO3 will offer lower resistance to the uniform compression. Additionally, the MgGeO3 displayed a higher value for the Young modulus (𝐸 = 9𝐺𝐵 𝐺 + 3𝐵 ⁄ )[38,39] as compared to the CdGeO3. The enlarged 𝐸-value for MgGeO3 (283.239 GPa) indicates its greater rigidity and stiffness compared to CdGeO3 (233.087 GPa).…”

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confidence: 99%

Ab-initio Investigation of AGeO3 (A = Mg, Cd) Perovskites: Structural, Elastic, and Optoelectronic Properties

Ullah,

Rahman,

Ullah

et al. 2024

Preprint

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Herein, we investigated the physical properties of AGeO3 (A = Mg, Cd) using the WIEN2k package within the framework of density functional theory. The structural analysis indicated their stability confirming that these perovskites crystalize in the cubic crystal structure with space group pm-3m (#221). Employing the Poisson’s ratio and Pugh criterion, it was noticed that CdGeO3 exhibits ductile behavior, while MgGeO3 is brittle. The electronic properties were assessed through the computation of band profiles and the density of states. Our mBJ calculations unveiled the semiconducting nature with indirect bandgaps (M– Γ) of 3.2 and 2.3 eV for MGeO3 and CdGeO3, respectively. Furthermore, the outcomes concerning the total and partial density of states validated the degree of electrons localization within specific bands. The optical behavior of title compounds was investigated through the computation of complex dielectric function, absorption coefficient, extinction coefficient, refractive index, optical conductivity, reflectivity, and the energy loss function for the energy spectrum spanning from 0 to 40 eV. Our findings indicate the encouraging prospects of studied compounds for use in optoelectronic devices.

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Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications

Cited by 12 publications

References 35 publications

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

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

Structures, band gaps, and formation energies of highly stable phases of inorganic ABX₃ halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Ab-initio Investigation of AGeO3 (A = Mg, Cd) Perovskites: Structural, Elastic, and Optoelectronic Properties

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Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications

Cited by 12 publications

References 35 publications

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

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

Structures, band gaps, and formation energies of highly stable phases of inorganic ABX3 halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I

Ab-initio Investigation of AGeO3 (A = Mg, Cd) Perovskites: Structural, Elastic, and Optoelectronic Properties

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Structures, band gaps, and formation energies of highly stable phases of inorganic ABX₃ halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br, I