127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials

Bashi, M.; Aliabad, H. A. Rahnamaye; Mowlavi, Ali Asghar; Ahmad, Iftikhar

doi:10.1016/j.ssnmr.2016.12.009

Cited by 12 publications

(4 citation statements)

References 25 publications

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“…The rest of the volume of the unit cell has a partial contribution (a few ppm) in shielding of 205 Tl nucleus. It seems that the sum of the partial contributions is not equal to the total shielding value whereas investigations in the all of the contributions show that the contributions of some states are negative . The X‐ p band contribution is negative that can reduce magnetic shielding effect and strengthens the applied external field.…”

Section: Resultsmentioning

confidence: 99%

“…Computational total 205 Tl NMR shielding is divided into the two parts: the sphere ( σ ‐sphere) and the rest ( σ ‐interstitial) parts. For a more detailed description of the NMR, the sphere and core contributions of total isotropic shielding are calculated by mBJ + SOC + R. The core and sphere contributions are related to the spherical core charge density and the integration of the induced current in the nucleus sphere, respectively …”

Section: Resultsmentioning

confidence: 99%

“…The sphere contribution is evaluated by integrating the induced current in the nucleus sphere, and the core contribution is related to the spherical core charge density . The shielding value for some of the orbitals is negative for the sphere contribution . This approach is also explicitly mentioned in Blaha and Laskowski researches that they have predicted the 33 S NMR shielding value in inorganic sulfides and sulfates …”

Section: Computational Detailsmentioning

confidence: 99%

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Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Bashi

Aliabad

2019

Magnetic Reson in Chemistry

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We report the structural, electronical, and heavy nuclear 205 Tl Nuclear Magnetic Resonance (NMR) shielding properties of thallium halides TlX (X = F, Cl, Br, and I) by the first principles calculation. The Perdew-Burke-Ernzerhof Generalized Gradient Approximation, Yukawa Screened-PBE0 hybrid functional, and modified Becke-Johnson (mBJ) functionals including the relativistic and spin-orbit coupling effects are applied for calculation of the exchange-correlation potentials. Calculated PDOS spectra display that the valence band is composed of the X-s, Tl-5d, X-p, and Tl-6s states, and these states play an important role in 205 Tl NMR shielding. Our findings indicate that the nuclear magnetic shielding parameters depend on the electronic properties.Obtained results by mBJ show that there is a close agreement between the experimental and the calculated NMR parameters.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Bashi

Aliabad

2019

Magnetic Reson in Chemistry

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“…Whilst for the electronic properties, it is known that the GGA-PBE [5] method based on the DFT calculation fails to describe the energy levels in metallic systems containing transition atoms with partially occupied d and f bands [6]. Furethermore, the GGA computational method underestimates the band gaps of some perovskite insulators [7,8]. In order to solve this problem, it is necessary to use further approximations, such as modified Becke-Johnson mBJ exchange potential [9], GW methods (more accurate for systems with weak correlations but computationally expansive) [10][11][12] and the hybrid exchange-correlation functions i.e.…”

Section: Introductionmentioning

confidence: 99%

Investigation of structural, mechanical, dynamic stability and electronic properties of anti-perovskite nitrides ANLa₃ (A = Al, Ga): a DFT and DFPT studies

et al. 2023

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Various properties of anti-perovskites ANLa3 (A= Al, Ga) are investigated usingthe density functional theory (DFT). The GaNLa3 properties are studied forthe first time. The computed lattice parameter of AlNLa3 is found to be close toother theoretical and experimental results. The mechanical stability of the presentcompounds are confirmed by the elastic constants estimated through the calculations.Furthermore, bulk modulus, shear modulus and Young’s modulus areevaluated. In this report, the dynamic stability and formation energy of AlNLa3and GaNLa3 alloys are also highlighted. The state density functional perturbationtheory (DFPT) is used to reveal the phonon calculation showing that the studiedcompounds are dynamically stable. Indeed, with a negative formation energy, ithas been predicted that the GaNLa3 compound can be synthesized experimentally.Moreover, the electronic properties are studied using the Perdew Burke ErnzerhofGeneralized Gradient Approximation (GGA-PBE) as well as a more sophisticatedexchange-correlation Yukawa Screened PBE0 (YS-PBE0) hybrid functional.It hasbeen found that the computed energy band structures within both approaches, thatthe anti-perovskites AlNLa3 and GaNLa3 are metallic nature. The total density ofstates (TDOS) and partial density of states (PDOS) are also calculated to show inevidence the contribution of atoms orbitals in the formation of bands.

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Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare‐Earth Ternary Chalcogenides

Mohamed,

Abbas

2024

Int J of Quantum Chemistry

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Rare‐earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare‐earth‐based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin‐down channel of PrHSe exhibits a substantial energy gap resulting in half‐metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr‐f and Er‐f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the xx and zz directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.

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127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials

Cited by 12 publications

References 25 publications

Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of structural, mechanical, dynamic stability and electronic properties of anti-perovskite nitrides ANLa₃ (A = Al, Ga): a DFT and DFPT studies

Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare‐Earth Ternary Chalcogenides

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127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials

Cited by 12 publications

References 25 publications

Investigation of 205Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of 205Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of structural, mechanical, dynamic stability and electronic properties of anti-perovskite nitrides ANLa3 (A = Al, Ga): a DFT and DFPT studies

Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare‐Earth Ternary Chalcogenides

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Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of ²⁰⁵Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE‐GGA, YS‐PBE0 and mBJ functionals

Investigation of structural, mechanical, dynamic stability and electronic properties of anti-perovskite nitrides ANLa₃ (A = Al, Ga): a DFT and DFPT studies