Structural, elastic, electronic and optical properties of CsMCl3 (M=Zn, Cd)

Hayatullah,; Murtaza, G.; Khenata, R.; Mohammad, S. Noor; Naeem, Samia; Khalid, Muhammad; Manzar, A.

doi:10.1016/j.physb.2013.03.011

Cited by 44 publications

(11 citation statements)

References 36 publications

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“…Theoretical estimation of VB and CB edges, which are electronic structural characteristics, can be calculated for cubic spinels in different cases. [40,41] Overall, more energy is released in FM-ordered spin states than in nonmagnetic and AFM states, confirming the spinels stability. The well-built p-d/f hybridization between Tm and Y states further confirmed the double-exchange mechanism with an electronic exchange between down-and up-spin channels.…”

Section: Spin-polarized Electronic Propertiesmentioning

confidence: 64%

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Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Asghar,

Nazir,

Hameed

et al. 2023

Physica Status Solidi (b)

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We have performed a comprehensive theoretical analysis of Tm‐based chalcogenides MgTm2Y4 (Y=S, Se) to understand magnetic, optical, mechanical, and transport characteristics. We have employed PBEsol‐GGA functional and modified Becke‐Johnson (mBJ) potential while computing the mechanical and spin‐polarized electronic properties, respectively. The structural stability of both spinels is confirmed using formation energy and Born stability criteria. Both spinels are found exhibiting ductile nature according to the computed Pugh and Poisson’s ratios. For observing the room temperature ferromagnetism, Curie temperature has been calculated. Furthermore, spin‐polarized electronic properties reveal that both spinels exhibit ferromagnetic nature, which is induced due to coupling among Tm and S/Se related constituent states. The potential optoelectronic applications are suggested by computing and discussing dielectric constant, refractive index and absorption coefficient. BoltzTraP code is used to investigate the thermoelectric features of MgTm2Y4 (Y=S, Se) in the 200K‐800K temperature range.This article is protected by copyright. All rights reserved.

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Section: Spin-polarized Electronic Propertiesmentioning

confidence: 64%

“…Theoretical estimation of VB and CB edges, which are electronic structural characteristics, can be calculated for cubic spinels in different cases. [ 40,41 ]…”

Section: Discussion On Resultsmentioning

confidence: 99%

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Asghar,

Nazir,

Hameed

et al. 2023

Physica Status Solidi (b)

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“…The peaks appear due to the direct electronic transitions from the occupied state (valence) to the unoccupied (conduction) state. [30] The optical behaviors elucidated by real and imaginary dielectric functions can also be described by refractive index n(ω) and the extinction coefficient k(ω), respectively, of Zn 1−x T M x Te alloys, which can be calculated from the equations n 2 − k 2 = ε 1 (ω) and 2nk = ε 2 . The calculated values of refractive index n(ω) and extinction coefficient k(ω) for Zn 1−x T M x Te alloys at x = 0.0, 0.125, 0.25, 0.50, 0.75, and 1.0 are shown in Figs.…”

Section: Resultsmentioning

confidence: 99%

Theoretical investigation of optical properties and band gap engineering for Zn _1−x TM _x Te ( TM = Fe, Co) alloys by modified Becke–Johnson potential

et al. 2017

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The direct band gap ZnTe with transition metal (TM) impurities plays a vital role in optoelectronic and spintronic applications. In the present study, we use the advanced modified Becke-Johnson (mBJ) functional for performing the structural computations and detailed investigations of the optical characters in Zn 1−x T M x Te (T M = Fe, Co) alloys with 0 ≤ x ≤ 1. By employing the FP-LAPW method, we determine various optical parameters for the ternary alloys and for the end binaries. The calculated static dielectric constants and optical band gaps for Zn 1−x T M x Te (T M = Fe, Co) have an inverse relation that verifies the Penn model. We find that the static dielectric constant is nearly equal to the square of the static refractive index, and both increase with T M content. Furthermore, we also find a slight shift of peaks to a higher energy region with increasing T M concentration. The decreasing band gap and high value of the absorption in the visible region of electromagnetic spectrum make these alloys suitable for photonic and solar cell applications.

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“…[16][17][18] Recently, some studies have suggested that Zn-based compounds are perhaps also a new class of lead-free materials with excellent optoelectronic properties. The inorganic Zn halides have several phases of CsZnCl 3 , 19 KZnF 3 , 20 NaZnF 3 , 21 Cs 2 ZnCl 4 , 22 Cs 2 ZnBr 4 , 23 Cs 3 ZnCl 5 , 16 and Cs 3 ZnBr 5 . 24 With suitable extrinsic ion doping, efficient emissions could be induced.…”

Section: Introductionmentioning

confidence: 99%

Efficient emission in copper-doped Cs₃ZnX₅ (X = Cl, I) for white LEDs and X-ray scintillators

Yang

Zhou

et al. 2023

J. Mater. Chem. C

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Structural, elastic, electronic and optical properties of CsMCl3 (M=Zn, Cd)

Cited by 44 publications

References 36 publications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Theoretical investigation of optical properties and band gap engineering for Zn _1−x TM _x Te ( TM = Fe, Co) alloys by modified Becke–Johnson potential

Efficient emission in copper-doped Cs₃ZnX₅ (X = Cl, I) for white LEDs and X-ray scintillators

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Structural, elastic, electronic and optical properties of CsMCl3 (M=Zn, Cd)

Cited by 44 publications

References 36 publications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Theoretical investigation of optical properties and band gap engineering for Zn 1−x TM x Te ( TM = Fe, Co) alloys by modified Becke–Johnson potential

Efficient emission in copper-doped Cs3ZnX5 (X = Cl, I) for white LEDs and X-ray scintillators

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Product

Resources

About

Theoretical investigation of optical properties and band gap engineering for Zn _1−x TM _x Te ( TM = Fe, Co) alloys by modified Becke–Johnson potential

Efficient emission in copper-doped Cs₃ZnX₅ (X = Cl, I) for white LEDs and X-ray scintillators