Electronic structure and electric-field gradient analysis in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ce</mml:mi><mml:msub><mml:mi mathvariant="normal">In</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Jalali-Asadabadi, S.

doi:10.1103/physrevb.75.205130

Cited by 29 publications

(29 citation statements)

References 32 publications

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“…For investigation of the origin and the behavior of EFG in the systems, we follow a standard approach employed in similar first-principle studies [34,37,38] and define the phenomenological parameter Dn i (i¼p and d orbitals) to measure the charge asymmetry around nucleus: Table 2 presents that the GGA+ U values of V zz are in good agreement with the experimental data.…”

Section: Electric Field Gradientmentioning

confidence: 73%

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Electric field gradient and magnetic hyperfine field in the bulk and surfaces of compound

Jamal¹,

Hashemifar²,

Akbarzadeh³

2010

Journal of Magnetism and Magnetic Materials

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Section: Electric Field Gradientmentioning

confidence: 73%

“…While, recently, Jalali [37] found out that in CeIn 3 the calculated V zz at the Ce site is controlled by the f electrons. We use the calculated asymmetry factors of p and d electrons in Table 2 to answer the question of what orbitals are responsible for the magnitude and sign of EFG in bulk MnAs.…”

Section: Electric Field Gradientmentioning

confidence: 98%

Electric field gradient and magnetic hyperfine field in the bulk and surfaces of compound

Jamal¹,

Hashemifar²,

Akbarzadeh³

2010

Journal of Magnetism and Magnetic Materials

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“…The EFG contribution of the electrons inside (at the surface and outside) of the muffin-tin sphere is called the valence (lattice) EFG which is denoted by (). The EFG quantity is extremely sensitive to the anisotropic charge distributions of the core electrons50 as well as to the aspherical electron density distribution of valance electrons51, and as a result to the valance electronic structure30. The EFG, thereby, can serve as a powerful gauge for measuring such a degree of localization30.…”

Section: Computational Detailsmentioning

confidence: 99%

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Yazdani-Kachoei

Jalali-Asadabadi

Ahmad

et al. 2016

Sci Rep

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Two dramatic discrepancies between previous reliable experimental and ab initio DFT results are identified to occur at two different pressures in CeIn3, as discussed through the paper. We physically discuss sources of the phenomena and indicate how to select an appropriate functional for a given pressure. We show that these discrepancies are due to the inaccuracy of the DFT + U scheme with arbitrary Ueff and that hybrid functionals can provide better agreement with experimental data at zero pressure. The hybrid B3PW91 approach provides much better agreement with experimental data than the GGA + U. The DFT + U scheme proves to be rather unreliable since it yields completely unpredictable oscillations for the bulk modulus with increasing values of Ueff. Our B3PW91 results show that the best lattice parameter (bulk modulus) is obtained using a larger value of α parameter, 0.4 (0.3 or 0.2), than that of usually considered for the AFM phase. We find that for hybrid functionals, the amount of non-local exchange must first be calibrated before conclusions are drawn. Therefore, we first systematically optimize the α parameter and using it investigate the magnetic and electronic properties of the system. We present a theoretical interpretation of the experimental results and reproduce them satisfactorily.

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“…We recall that the EFG is site dependent, and its principal axes (x,ỹ,z) may not be the same at every site, although they are usually along symmetry axes of the crystal. EFG studies are found in various types of materials, for example, intermetallics, 18 metal complexes, 19 magnetic, 20 or multiferroic compounds.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of the relation between electric polarization and electric field gradients in ferroelectrics

et al. 2012

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The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of inversion symmetry of the electronic charge distribution is necessary for the appearance of the electric polarization. We present first-principles density functional theory calculations of ferroelectrics such as BaTiO3, KNbO3, PbTiO3 and other oxides with perovskite structures, by focusing on both EFG tensors and polarization. We analyze the EFG tensor properties such as orientation and correlation between components and their relation with electric polarization. This work supports previous studies of ferroelectric materials where a relation between EFG tensors and polarization was observed, which may be exploited to study the ferroelectric order when standard techniques to measure polarization are not easily applied.

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Electronic structure and electric-field gradient analysis inCeIn3

Cited by 29 publications

References 32 publications

Electric field gradient and magnetic hyperfine field in the bulk and surfaces of compound

Electric field gradient and magnetic hyperfine field in the bulk and surfaces of compound

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Ab initiostudy of the relation between electric polarization and electric field gradients in ferroelectrics

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