The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study

Khalil, R.M. Arif; Hussain, Muhammad Iqbal; Saeed, Nyla; Rana, Anwar Manzoor; Hussain, Fayyaz

doi:10.1007/s11082-020-02698-7

Cited by 13 publications

(1 citation statement)

References 36 publications

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“…The CASTEP package based on density-functional theory (DFT) was used to perform the calculations; the extensive studies on the structure, electron, photoelectron, magnetic and dynamic properties by using of DFT can be found [33][34][35][36][37]. The Fermi surface [38] of BaFe 2 As 2 in I4/mmm space group calculated by CASTEP is very similar to the previous results [27,39], which shows the reliability of CASTEP software in Fermi surface calculation.…”

Section: Model and Calculation Methodssupporting

confidence: 61%

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

Wang

Liang

et al. 2021

J Mater Sci

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The characteristics of structural changes, Fe magnetic moment and electronic structure of TM (TM = Co, Ni, Rh, Pd, Ir and Pt)-doped AFe 2 As 2 (A = Ba, Sr) were studied by first-principles calculations. After the introduction of the dopants, almost all the Fe-Fe distances become longer. The nesting between the electron pockets and the hole pockets is formed. The Fermi level has a tendency to move from the hole band to the electron band. With the decrease in Fe magnetic moment, the width of Fe 3d and As 4p hybridized bands is increased, which is considered to be the decrease in electronic localized character and the increase in itinerary. The observed common features in our calculations provide information on the generation of superconductivity in iron-based superconductors AFe 2 As 2 (A = Ba, Sr).

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Section: Model and Calculation Methodssupporting

confidence: 61%

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

Wang

Liang

et al. 2021

J Mater Sci

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The Structural, Electronic, and Optical Characteristics of Sb_2−xM_xO₃ (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Khera

Hussain

Khalil

2023

Physica Status Solidi (b)

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Herein, structural, electronic, and optical characteristics of pristine Sb 2 O 3 and doped Sb 2Àx M x O 3 (M = Cu, Ni, Zn; x = 0.25) for optoelectronic and allied applications are computed using Tran-Blaha modified Becke-Johnson (TB-mBJ) approximation along with Hubbard correction. The calculated negative groundstate energy values and absence of imaginary frequency at Gamma (ΓÞpoint predict the dynamical and structural stability of all studied composites. The spinpolarized electronic band structure, density of states (DOS), and 3D iso-surface charge density analysis show reduced energy bandgap values for Sb 2Àx M x O 3 with dopant at site B. In addition, Sb 2Àx Ni x O 3 is found with minimal energy bandgap along spin-down configuration. As regards optical response of composites, Sb 2Àx Ni x O 3 offers maximum electromagnetic absorption in UV region and highest optical conductivity. Henceforth, Sb 2Àx Ni x O 3 is found as most promising candidate among all studied composites for optoelectronic and allied applications.

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Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

Sajid,

Ishaque,

Imran

et al. 2023

Int J of Quantum Chemistry

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The Density Functional Theory (DFT) calculations interpreted the electronic and optical alteration of Ruddlesden–Popper layered perovskite (Sr3Zr2O7) with substitutional doping of Ti‐, Hf‐, and Ti+Hf‐ atoms in place of Zr‐atoms by generating the oxygen vacancies (Vos) defect. Formation energy and phonon calculations confirmed that the studied composites are dynamically stable, and the lattice parameters of the considered RP perovskite with and without vacancy defects did not change by introducing a small concentration of doped elements. The doped Sr3Zr2O7 composites show band gap tuning in the presence and absence of Vos, which was 3.31 eV in pristine form, and localized states near the Fermi line due to dopant and Vos, which confirmed the quantized conductance in all composites and may be beneficial for overcoming uniformity issues in nonvolatile memory devices. Isosurface charge density calculations also verified this result by depicting the physical mechanism of charge accumulation and depletion in the layers of RP perovskite in the vicinity of defects, resulting in residual conducting filaments guiding its growth and leading it to a low resistance state. The photosensitive response of this layered perovskite also confirmed its use for memory storage applications. The valuable outcomes of this study predicted that Sr3Zr2O7+Ti+Hf is the most stable and, hence, the best composite for nonvolatile RRAM device applications.

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The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study

Cited by 13 publications

References 36 publications

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

The Structural, Electronic, and Optical Characteristics of Sb_2−xM_xO₃ (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

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The prediction of structural, electronic, optical and vibrational behavior of ThS2 for nuclear fuel applications: a DFT study

Cited by 13 publications

References 36 publications

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

The Structural, Electronic, and Optical Characteristics of Sb2−xMxO3 (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study

Theoretical occurrence of quantized chemistry of conduction mechanism in layered perovskite for the application of Resistive Random Access Memory devices

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The Structural, Electronic, and Optical Characteristics of Sb_2−xM_xO₃ (M = Cu, Ni, Zn; x = 0.25) for Optoelectronic and Allied Applications: First‐Principles Study