GGA+U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin–orbit coupling

Bendjedid, A.; Seddik, T.; Khenata, R.; Baltache, H.; Murtaza, G.; Bouhemadou, A.; Omran, S. Bin; Azam, Sikander; Khan, Saleem Ayaz

doi:10.1016/j.jmmm.2015.08.020

Cited by 6 publications

(4 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For half-filled 5f electronic systems, the strong Coulomb repulsion effect as well as the relativistic effect of SOC are both critical in obtaining reasonable electronic structures. This fact has been well established in many actinide dioxides and hydrides [5,6,17,19,20,22,26,61,66,67]. For our present system CmO 2 , although there are no experimental results to compare, the effects of strong Coulomb repulsion and SOC should be considered [5,6].…”

Section: B Electronic Structurementioning

confidence: 70%

“…In the present work, we only study the ground-state fluorite phase. Since the magnetic structure of CmO 2 is still unclear in experiments [30] and most actinide dioxides stable as (100) AFM state [19,20,[60][61][62], we should consider the NM, FM, and (100) AFM configurations in our following study. For simplicity, we label (100) AFM as AFM.…”

Section: A Structure and Magnetic Statesmentioning

confidence: 99%

See 1 more Smart Citation

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

Hou

Wang

et al. 2017

Phys. Rev. B

View full text Add to dashboard Cite

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, in comparing with other AO2 (A=U, Np, Pu, and Am). Ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a chargetransfer semiconductor is predicted for antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanical and dynamical stable. Based on first-principles phonon density of state, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other AO2.

show abstract

Section: B Electronic Structurementioning

confidence: 70%

Section: A Structure and Magnetic Statesmentioning

confidence: 99%

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

Hou

Wang

et al. 2017

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…At present, there is no explicit calculation of these parameters in order to validate the Kotani values. As a result, the literature does not agree on any value of U and J, since the values used in the early first-principles study strongly vary from one author to another [7,[13][14][15].…”

Section: Bulk Properties Of Amomentioning

confidence: 99%

“…Whereas the onsite Coulomb interaction U and exchange J are well known for UO 2 [11,12], this is not the case for americium oxides, for which literature does not agree on any value since these values strongly vary from one author to another [7,[13][14][15]. Actinide oxides have been extensively studied by the DFT+U [12,[16][17][18] method.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of the bulk properties of americium dioxide and sesquioxides

Noutack

Geneste

Jomard

et al. 2019

Phys. Rev. Materials

View full text Add to dashboard Cite

DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy

Abbas,

Mirza,

Parveen

et al. 2024

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The current investigation employs first‐principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu‐based chalcogenides TMCu3Se4 (TM = Nb/Ta/V). The PBE‐generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu‐based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu3Se4, TaCu3Se4, and VCu3Se4, respectively. The values for NbCu3Se4, TaCu3Se4, and VCu3Se4 are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu3Se4 (TM = Nb/Ta/V) suggest that these materials have promising potential for energy‐related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu3Se4 (TM = Nb/Ta/V) exhibit a notable level of thermal stability.

show abstract

GGA+U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin–orbit coupling

Cited by 6 publications

References 34 publications

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

First-principles investigation of the bulk properties of americium dioxide and sesquioxides

DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy

Contact Info

Product

Resources

About