A systematic computational study to understand the effect of metals (Mg, Ca, Sr) doping and external isotropic static pressure on phase stability, electronic band structure and optical properties of KNbO3

Gillani, S.S.A.; Zeeshan, Talat; Maqsood, Asma; Shakil, M.; Rizwan, Muhammad; Ahmad, Riaz; Waseem, Salma

doi:10.1016/j.mseb.2021.115261

Cited by 8 publications

(2 citation statements)

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“…As a result, there are numerous uses for the synthesized K 0.5 Na 0.5 Nb 1−x Co x O 3 ceramics [43]. Likewise, Gillani et al, demonstrated the effect of metals (Mg, Ca, Sr) doping at Nb-site on the phase stability, electronic band structure, and optical properties of KNO [44]. The authors stated that Mg/Ca/Sr-doped system becomes semiconductor.…”

Section: Introductionmentioning

confidence: 99%

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

Anar,

Nazir

2024

Phys. Scr.

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Multiferroic materials provide an astonishing platform for next-generation spintronic devices such as magnetoresistive random access memory. Herein, ferroelectric, electronic, and magnetic properties of the pristine and X = B/C/N/F-doped KNbO3 (KNO) perovskite oxides are explored using ab-initio calculations along with modified Becke-Johnson potential, where X is doped at O-site (X@O) in both KO- and NbO2 -layers. Our calculations revealed that the pristine motif is a non-magnetic insulator having an energy band gap (Eg ) of 2.80 eV and spontaneous polarization (P) of 41 µCcm^−2, which are close to the experimentally observed values of 3.34 eV and 37 µCcm^−2, respectively. The computed enthalpy of formation and elastic parameters confirm the thermodynamic and mechanical strength of the doped configurations, respectively. It is established that X-dopants significantly reduce structural distortions and have negative influence on the value of P. The most distinctive feature of the current work is that the B/N-doped KNO system for X@O in the KO-layer exhibitsn-type half-metallic (HM) ferromagnetic (FM) behavior with an Eg of 1.46/2.96 eV which is sufficiently large enough to prevent any magnetic transition. In contrast, C and F-doped structures are FM insulator and n-type non-magnetic metallic, respectively. Along with this, X = B/C/N-doped KNO system for X@O in the NbO2 -layer displayed FM insulating nature, while the F-doped motif becomes an n-type non-magnetic metallic. The total magnetic moment for the B/N-doped structure is 1.0, which also hints the HM FM behavior. Finally, the estimated Curie temperature using the Heisenberg 2D Hamiltonian model in magnetic doped structures is found to be high enough to be used for practical purposes.

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Section: Introductionmentioning

confidence: 99%

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

Anar,

Nazir

2024

Phys. Scr.

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“…

The ceramic-metal duality of MAX phases is one of the characteristics that helps them perform excellently in many technological and industrial applications, for example, machinable refractories, ductile, hightemperature heating elements, electrical contacts for coatings, nuclear applications, superconductivity, fuel cells, nuclear industry, and spintronics, which have recently shown promise as thermal barrier coatings (TBCs). [1][2][3][4][5][6][7][8][9][10] MAX-phase compounds are intrinsic nanolaminate materials, where M and A are early transition-metal and A-group elements, respectively, and X is a C or N atom. [11] The chemical formula M nþ1 AX n specifies the types of MAX phases 211, 312, 413, and 615 for n ¼ 1, 2, 3, or 5.

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The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta₂TlX (X: C or N)

Rached

belkacem

Rached

et al. 2022

Physica Status Solidi (b)

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Herein, a comprehensive computational investigation of the stability and mechanical, electronic, and thermal transport properties of two new Tl‐based MAX‐phase compounds Ta2TlC and Ta2TlN is presented. The negative values of the formation energy ensure the chemical stability of the materials. Moreover, the analysis of phonon dispersion and elastic constants shows that the compounds are dynamically and mechanically stable. From the electronic structures, the miss of bandgap at the Fermi level reveals the metallic nature of the compounds, and state densities indicate the difference between the conductivities of the two compounds. Furthermore, interestingly low thermal conductivities are obtained for both compounds. Finally, the ambition is that this report will inspire new theoretical and experimental studies on these compounds.

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Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

Rizwan,

Naeem,

Naeem Ullah

et al. 2023

Opt Quant Electron

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A systematic computational study to understand the effect of metals (Mg, Ca, Sr) doping and external isotropic static pressure on phase stability, electronic band structure and optical properties of KNbO3

Cited by 8 publications

References 36 publications

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta₂TlX (X: C or N)

Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

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A systematic computational study to understand the effect of metals (Mg, Ca, Sr) doping and external isotropic static pressure on phase stability, electronic band structure and optical properties of KNbO3

Cited by 8 publications

References 36 publications

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO3: a DFT aspect

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO3: a DFT aspect

The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta2TlX (X: C or N)

Fine band gap tuning via Sr incorporated PbTiO3 for optoelectronic application: a DFT study

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Product

Resources

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Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

Exploring multiferroicity, half-metallic phase, and curie temperature in X = B/C/N/F-Doped KNbO₃: a DFT aspect

The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta₂TlX (X: C or N)