Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations

Lin, Long; Hu, Chencheng; Huang, Jingtao; Yan, Longbin; Zhang, Mingjun; Chen, Ruixin; Tao, Hualong; Zhang, Zhanying

doi:10.1063/5.0057498

Cited by 3 publications

(2 citation statements)

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“…We emphasize that our microscopic model and approximation method could be applied to describe the multiferroic properties of ion-doped LiNbO 3 , another perovskite oxide compound, as reported by Zeng et al using first-principles calculations [31] (Fe doping) and recently by Lin et al [32,33] (Fe, Ni, Ga doping), which will be considered in a future paper.…”

Section: Ion-doping Dependence Of the Band Gap Of Bulk Knomentioning

confidence: 85%

Doping Effects on the Multiferroic Properties of KNbO3 Nanoparticles

Apostolov,

Apostolova,

Wesselinowa

2024

Magnetochemistry

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The magnetization, polarization, and band-gap energy in pure and ion-doped KNbO3 (KNO) bulk and nanoparticles (NPs) are investigated theoretically using a microscopic model and Green’s function theory. It is shown that KNO NPs are multiferroic. The size dependence of M and P is studied. The magnetization M increases with decreasing NP size, whereas the polarization P decreases slightly. The properties of KNO can be tuned by ion doping, for example, through the substitution of transition metal ions at the Nb site or Na ions at the K site. By ion doping, depending on the relation between the doping and host ion radii, different strains appear. They lead to changes in the exchange interaction constants, which are inversely proportional to the lattice parameters. So, we studied the macroscopic properties on a microscopic level. By doping with transition metal ions (Co, Mn, Cr) at the Nb site, M increases, whereas P decreases. Doped KNO NPs exhibit the same behavior as doped bulk KNO, but the values of the magnetization and polarization in KNO NPs are somewhat enhanced or reduced due to the size effects compared to the doped bulk KNO. In order to increase P, we substituted the K ions with Na ions. The polarization increases with increasing magnetic field, which is evidence of the multiferroic behavior of doped KNO bulk and NPs. The behavior of the band-gap energy Eg also depends on the dopants. Eg decreases with increasing Co, Mn, and Cr ion doping, whereas it increases with Zn doping. The results are compared with existing experimental data, showing good qualitative agreement.

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Section: Ion-doping Dependence Of the Band Gap Of Bulk Knomentioning

confidence: 85%

Doping Effects on the Multiferroic Properties of KNbO3 Nanoparticles

Apostolov,

Apostolova,

Wesselinowa

2024

Magnetochemistry

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“…The magnetization increases with decreasing nanoparticle size. Moreover, transition metal and rare earth ion-doped bulk KNO and LNO also exhibit ferromagnetism, so they are promising candidates for room temperature multiferroic applications [ 7 , 8 ].…”

Section: Introductionmentioning

confidence: 99%

Band Gap and Polarization Tuning of Ion-Doped XNbO3 (X = Li, K, Na, Ag) for Photovoltaic and Energy Storage Applications

Apostolova,

Apostolov,

Wesselinowa

2024

Molecules

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Using a microscopic model and Green’s function theory, we have calculated the band gap energy and the polarization of LiNbO3, KNbO3, AgNbO3, and NaNbO3. The effects by substitution of different ions at A or/and B sites for doping concentration x = 0–0.1 are studied. The observed different tuning of these properties is discussed for the possibility of photovoltaic and energy storage applications of these compounds. They should have a large polarization and narrow band gap. It is shown that the band gap of all substances decreases or increases with increasing Fe or Zn dopant at the Nb site, respectively. But the substitution, for example, of Ba at the A site, leads to different behaviors of these materials. The polarization increases by Ba doping at the A site and decreases by Fe doping at the Nb site. For example, by Ba/Fe, Ba/Ni co-doping (Ba at the A site and Fe, Ni at the B site) we observe both an enhanced polarization and reduced band gap.

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