Dielectric absorption correlated to ferromagnetic behavior in (Cr, Ni)-codoped 4H–SiC for microwave applications

Merabet, Boualem; Almaliky, Ahmed J.H.; Reshak, A. H.; Ramli, Muhammad Mahyiddin; Bíla, Jiří

doi:10.1016/j.molstruc.2021.131462

Cited by 31 publications

(8 citation statements)

References 61 publications

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“…Several combinations of calculations were applied to UO 2 (L)(MeOH), and the results were compared to prove its accuracy [ 17 ]. The developed DFT method is one of the most accurate ones for computing the electronic structure of solids [ 34 , 35 , 36 , 37 ] and will help study actinide materials.…”

Section: Methodsmentioning

confidence: 99%

Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes

2022

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Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes become more demanding due to increased complexity. Moreover, reasonable levels of theory for calculating the structures of actinide complexes are not extensively studied. In this study, 38 calculations, based on various combinations, were performed on molecules containing two representative actinides to determine the optimal combination for predicting the geometries of actinide complexes. Among the 38 calculations, four optimal combinations were identified and compared with experimental data. The optimal combinations were applied to a more complicated and practical actinide compound, the uranyl complex (UO2(2,2′-(1E,1′E)-(2,2-dimethylpropane-1,3-dyl)bis(azanylylidene)(CH3OH)), for further confirmation. The corresponding optimal calculation combination provides a reasonable level of theory for accurately optimizing the structure of actinide complexes using DFT.

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Section: Methodsmentioning

confidence: 99%

Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes

2022

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“…To better describe the exchange–correlation effects of localized electrons, a hybrid functional (HSE06) was used for the electronic structure and linear optical properties calculations. For static χ (2) coefficients, the length-gauge formalism is used, , which has been proved in calculating the second-order susceptibility. , The DFT method has been demonstrated to be an effective method to calculate the electronic structure of materials. − …”

Section: Methodsmentioning

confidence: 99%

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

Tang

et al. 2021

Inorg. Chem.

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The unity of structure-property design and practical synthesis is a key to develop nonlinear optical (NLO) materials. However, many designed structures are hard to get because of the incapability of controlling the arrangement of structural motifs. After careful synthesis, we successfully obtained a new NLO crystal with expected properties, KWO3F, which features a long-range anion-ordered while directed parallel arrangement of [WO5F] d0 transition metal fluorooxo-functional (d0 [TMOF]) motifs. This arrangement is vital to achieve a strong second-harmonic generation (SHG) response, which is proved by dipole moment analyses and theoretical calculations. Remarkably, KWO3F possesses a strong phase-matching SHG response (3 × KDP), high thermal stability (stable up to 350 °C in air), a large laser damage threshold (LDT, 129.7 MW/cm2), a wide transparent window (0.5–10 μm), and a suitable birefringence (0.088 @ 1064 nm). Our research demonstrated that the introduction of the NLO-active d0 [TMOF] motif is an effective strategy to design new potential NLO materials.

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“…The density functional theory (DFT) method has proven to be one of the most accurate methods for the computation of the electronic structure of solids. [44][45][46][47][48][49][50] All the calculations were implemented using the Vienna Ab initio Simulation Package (VASP 5.4.4) based on DFT adopting the projector augmentedwave method (PAW). 51,52 The generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) has been selected to approximate the exchange-correlation energy.…”

Section: Calculation Of Electronic Densitiesmentioning

confidence: 99%

Methylpiperazine based 0D chiral hybrid lead halides for second harmonic generation

et al. 2022

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Dielectric absorption correlated to ferromagnetic behavior in (Cr, Ni)-codoped 4H–SiC for microwave applications

Cited by 31 publications

References 61 publications

Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes

Assessment of Various Density Functional Theory Methods for Finding Accurate Structures of Actinide Complexes

A Potassium Tungsten Oxyfluoride with Strong Second-Harmonic Generation Response Derived from Anion-Ordered Functional Motif

Methylpiperazine based 0D chiral hybrid lead halides for second harmonic generation

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