Article
Chemistry, Physical
Manel Sonni, Mohamed Faouzi Zid, El Kebir Hlil, Kader Zaidat, Cecile Rossignol, Said Obbade
Summary: The novel bi-molybdate beta-Li0.87Na0.13Cr(MoO4)(2) was synthesized by solid state reaction. Its triclinic crystal structure, high electrical conductivity, and magnetic properties were characterized. Impedance spectroscopy revealed that ionic conductivity is influenced by diffusion pathways of Li+ ions in the crystal structure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Computer Science, Interdisciplinary Applications
Fernando Gomez-Ortiz, Nayara Carral-Sainz, James Sifuna, Virginia Monteseguro, Ramon Cuadrado, Pablo Garcia-Fernandez, Javier Junquera
Summary: We report the extension of the DFT+U method to non-collinear magnetism and spin-orbit coupling using numerical atomic orbitals. The calculations include the Hubbard repulsion term U and the exchange parameter J separately. The occupation numbers of localized orbitals are computed from the projections of Kohn-Sham eigenfunctions onto non-overlapping, orthogonal, localized projectors. Our implementation in the SIESTA package has been validated with simulations of isolated atoms and bulk solids with strong spin-orbit coupling.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
I. Cheik Njifon, E. Torres
Summary: The study investigated the material properties of uranium oxycarbide (UCO) using DFT+U and AIMD+U methods, identifying the ground states of UCxO2-x and UC1-xOx phases, and the preferential phase of UCO at different carbon and oxygen concentrations. The findings suggest that UCxO2-x phase is stable at low carbon content, with structures containing C-2 groups remaining stable over a range of temperatures.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Tao Li, Hong-Xia Liang
Summary: A series of green Li4-3XSmX(MoO4)2 phosphors were prepared by a hydrothermal method, and their morphology, structure, and luminescence properties were studied. The samples exhibited high brightness when excited by blue light, with the strongest emission at 568 nm.
SCIENCE OF ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Kohei Tada, Masahiro Mori, Shingo Tanaka
Summary: The study investigated the spin contamination errors in the stability of next-generation Li-ion battery cathode materials using the DFT/plane-wave method, and found that even after correcting for the errors, the relative stability of the Li0.5FeF3 phase remained unchanged.
Article
Materials Science, Multidisciplinary
D. A. Andersson, C. Matthews, Y. Zhang, B. Beeler
Summary: DFT calculations were used to study the thermodynamic and kinetic properties of point defects in the ,B phase of uranium. The fastest diffusion rate was determined to be through a vacancy mechanism in the z crystallographic direction, with good agreement between predicted uranium self diffusivity and experimental data. The study provides valuable information for fuel performance models regarding swelling and gas evolution.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Y. Azzaz, M. Benouis, N. Moulay, A. Zennati, Y. Massim, O. Arbouche, D. Bensaid, M. Ameri
Summary: In this work, the magnetic stability and electronic properties of Cr2SiC were investigated using the FP-LAPW method. It was found that an anti-ferromagnetic spin order of Cr atoms is the ground state, and the compound exhibits metallic character and hybridization of Cr-3d with C-2p and Si-3p states. The theoretical study provides guidance for future experiments.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Chemistry, Physical
Suleyman Cabuk
Summary: This study investigates the impact of the Hubbard correction parameter on the properties of SeXO3 compounds, finding that the G-type antiferromagnetic configuration is more stable and that both compounds exhibit semiconductor behavior. The study also reveals the elastic and anisotropic properties of the compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov, Ismaila Dabo
Summary: This study extensively evaluates the band gaps predicted by DFT+U, finding that using orthogonalized atomic orbitals as Hubbard projectors provides the most accurate predictions, in good agreement with experimental data. The use of DFT+U may serve as a useful method for high-throughput workflows requiring reliable band gap predictions.
APPLIED SCIENCES-BASEL
(2021)
Article
Materials Science, Multidisciplinary
Emily Z. Zhang, Finn Lasse Buessen, Yong Baek Kim
Summary: The study focuses on emergent U(1) gauge theories and artificial photons in frustrated magnets, exploring their behavior in classical and quantum regimes. Unique characteristics of the R2-U1 spin liquid state are identified, providing a pathway for future experimental investigations.
Article
Chemistry, Physical
Nan Li, Jin Wang, Junxia Wang, Yan Wang, Yuhao Fu, Jianzhou Zhao
Summary: In this work, the adsorption mechanism of uranyl on montmorillonite was studied using first-principles DFT + U calculation. The adsorption energy, geometry configuration, and electronic properties of the systems were systematically investigated. It was found that the adsorption of uranyl depended on the number of water ligands and their positions in the interlayer of montmorillonite. The study also showed that the migration of uranyl within the interlayer could be inhibited by hydrogen bonding with water ligands.
APPLIED SURFACE SCIENCE
(2023)
Article
Construction & Building Technology
Yue Zhang, Qingqing Xu, Ming Sun, Chuansheng Xiong, Pan Wang, Zheng Chen, Guoxing Sun, Jing Guan, Zhiheng Ding, Mengmeng Li, Dongshuai Hou
Summary: The study found that vitamin B3 formed the most stable adsorption structure on the gamma-FeOOH surface with the lowest adsorption energy. Van der Waals force and solvent effect play important roles in the adsorption process, and stronger adsorption is indicated by more chemical bond formations.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Chemistry, Applied
Lu Chen, Xinping Wu, Xueqing Gong
Summary: In this study, density functional theory calculations were used to investigate the reactivity of Pd- and Zr-doped CeO2(111) surfaces at different locations. The results show that both Pd and Zr doping can activate the surface lattice O and lower the energy barriers of CO oxidation. However, the promotion effect of Zr doping is limited to the first surface layer, while Pd doping can greatly enhance surface activity even below the surface. CO2 can be directly generated on Pd-doped surfaces through the reaction between CO and surface O, while on Zr-doped surfaces, the formation of surface intermediate CO2d- may restrict the release of CO2 by further oxidation to carbonates. Electronic analysis reveals that the doped Pd exists as Pd4+ and has stronger electron affinity, facilitating the transformation from Pd4+ to Pd2+ and the direct formation of CO2 during CO oxidation. Published by Elsevier B.V. All rights reserved.
JOURNAL OF RARE EARTHS
(2023)
Article
Chemistry, Inorganic & Nuclear
Andries van Hattem, John Vlieland, Robert Dankelman, Michel A. Thijs, Gilles Wallez, Kathy Dardenne, Joerg Rothe, Rudy J. M. Konings, Anna L. Smith
Summary: The synthesis and structure of Cs2Pb(MoO4)(2) were studied using X-ray and neutron diffraction, while thermal expansion was investigated. The crystal structure of the high-temperature phase beta-Cs2Pb(MoO4)(2) was determined, and it was found to have a palmierite structure. The oxidation state of Mo in the low-temperature phase alpha-Cs2Pb(MoO4)(2) was analyzed using X-ray absorption near-edge structure spectroscopy. Phase equilibria measurements were performed in the Cs2MoO4-PbMoO4 system, leading to a proposed equilibrium phase diagram.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Yang Liu, Z. Y. Xie, Hong-Gang Luo, Jize Zhao
Summary: Using the tensor-network state algorithm, we investigated a spin-orbital model with SU(2) x SU(2) x U(1) symmetry on the triangular lattice. Contrary to previous conjectures, we found that the two SU(2) symmetries are broken, leading to a stripe spin-orbital order. Our result suggests that high-symmetry spin-orbital models hold promise for the search for exotic states of matter in condensed-matter physics.
Article
Energy & Fuels
Yasmeen Begum, Shamim Khan, Ali H. Reshak, Amel Laref, Zoobia Amir, Ghulam Murtaza, Jiri Bila, Mohd R. Johan, Taghreed H. Al-Noor
Summary: Ternary semiconductors AB(5)C(8), including CuIn5S8, AgIn5S8, CuIn5Se8, AgIn5Se8, CuIn5Te8, and AgIn5Te8, were studied in this work. The compounds exhibited semiconductor behavior with wide absorption peaks in the visible to ultraviolet energy region, making them suitable for optical devices and photovoltaic cells. The predicted properties include relaxed crystal geometry, electronic band structure, and optoelectronic properties, showing their potential in a range of applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Energy & Fuels
Rehan Ullah, Ali H. Reshak, Malak Azmat Ali, Afzal Khan, Ghulam Murtaza, Murefahmana AL-Anazy, Hind Althib, Tahani H. Flemban
Summary: This study investigated the pressure-dependent elasto-mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites using density functional theory calculations. The results showed positive elastic constants, mechanical stability, unique thermoelectric properties, and suitability for high temperature and pressure environments. These materials have potential for applications in commercial thermoelectric device engineering and renewable energy generation.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Energy & Fuels
Malak Azmat Ali, Ali H. Reshak, Ghulam Murtaza, Murefahmana AL-Anazy, Hind Althib, Tahani H. Flemban, Jiri Bila
Summary: Lead content in perovskite solar cells and other applications is toxic for human health and environment, prompting the search for alternate materials. The physical properties of Rb/Cs2TeI6 defective perovskites were found to be stable and suitable for solar cell and thermoelectric applications, with high figure of merit confirming their efficiency in thermoelectric materials.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Biochemical Research Methods
Sadia Tabassam, Ali H. Reshak, G. Murtaza, S. Muhammad, A. Laref, Masood Yousaf, A. M. Mustafa Al Bakri, J. Bila
Summary: This study comprehensively investigated Heusler alloys under compression, revealing changes in lattice constants with strain and pressure, the half-metallic nature of the compounds, and their half-metallic ferromagnetic properties.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Energy & Fuels
Mudasser Husain, Nasir Rahman, Rajwali Khan, Syed Zulfiqar, Shaukat Ali Khattak, Saima Naz Khan, Mohammad Sohail, Anwar Iqbal, Ali H. Reshak, Aurangzeb Khan
Summary: This study presents the physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, Ru) compounds using first-principle calculations. The compounds were found to be structurally stable, with elastic, anisotropic, and ductile properties. Electronic band structures revealed that NaAgF3 and NaRuF3 exhibit 100% spin polarization at the Fermi level, indicating a half-metallic behavior, while NaPbF3 shows metallic behavior. The predicted outcomes from these electronic and magnetic properties suggest potential applications in electronic and magnetic technology.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Energy & Fuels
Muhammad Arif, Ali H. Reshak, Shams U. Zaman, Mudasser Husain, Nasir Rahman, Syed Awais Ahmad, Muhammad Saqib, Sajid Khan, Muhammad M. Ramli, Aurangzeb Khan
Summary: The structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) were studied using density functional theory (DFT). CsHgF3 was found to be an indirect semiconductor, while CsHgCl3 exhibited metallic nature. These materials showed high absorption and refractive index, making them suitable for optical lenses and coatings.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
B. Merabet, Ahmed J. H. Almaliky, A. H. Reshak, Muhammad M. Ramli, J. Bila
Summary: Electronic and optical properties of (Cr, Ni)-codoped 4H silicon carbide SiC were calculated, revealing a ferromagnetic order mainly attributed to Cr impurities, enhancing the quality of absorbing electromagnetic waves. The metallic character displayed by (Ni, Cr)-codoped 4H-SiC allows its use in microwave circuits. Substituting Al for Ni in (Al, Cr) or (Al, Cr)-doped 4H-SiC may improve its magnetism and enhance microwave absorbing properties in the mm-wave band.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Zeshan Zada, Ali H. Reshak, Jehan Akbar, Muhammad Saqib, Muhammad Azhar Naeem, Muhammad Ismail, Sabeen Zada, G. Murtaza, Amel Laref, Muhammad M. Ramli
Summary: Our study presents a first principles investigation of the structural, electronic, and magnetic properties of ThCo2X2 (X = Si, Ge) compound. By using different potential methods, we optimize the stable ferromagnetic phase and find that ThCo2Ge2 compound exhibits stronger ferromagnetism compared to ThCo2Si2 compound.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Ali H. Reshak, Zeshan Zada, Muhammad Saqib, Zeesham Abbas, Muhammad Ismail, Sabeen Zada, G. Murtaza, Shahid Ali, Amel Laref
Summary: This study examined the various properties of CaZn2Ge2 compound from Zintl family using density functional theory (DFT), and found that it possesses stable ferromagnetic and metallic characteristics, as well as a hybrid ionic and covalent bonding nature. Due to its unique properties, this material shows promise for spintronics devices, magnetic applications, and waste heat management.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Physical
Asma Hassan, Muhammad Ismail, Ali H. Reshak, Zeshan Zada, Abdul Ahad Khan, Khadija Siraj, M. Fazal Ur Rehman, Muhammad Arif, Khadija Sira, Shafqat Zada, G. Murtaza, Muhammad M. Ramli
Summary: In this paper, a comparative study was conducted on the structural, electronic, and spectroscopic properties of three heterocyclic polymers: polypyrrole, polythiophene, and polyfuran. The effects of heteroatoms (O, N, S) on the properties of these polymers were investigated using quantum chemical calculations. The calculated results showed excellent agreement with experimental data, and the predicted order of attraction among the polymers was polythiophene > polyfuran > polypyrrole based on the optimized geometric parameters and spectroscopic studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Electrical & Electronic
A. H. Reshak
Summary: The electronic transport properties and thermoelectric properties of GaAs1-xBix alloys were investigated. It was found that the energy gap decreases and the effective mass of carriers increases with increasing Bi concentration. GaAs0.75Bi0.25 exhibits high carrier concentration and electronic conductivity, while GaAs has the highest Seebeck coefficient. GaBi shows the lowest values for most transport properties. GaAs1-xBix alloys have potential applications in thermoelectric materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Multidisciplinary
Fazal Ur Rehman, Manzar Zahra, Ali H. Reshak, Iqra Qayyum, Aoun Raza, Zeshan Zada, Shafqat Zada, Muhammad M. Ramli
Summary: Organic solar cells (OSCs) are gaining attention in the field of photovoltaics due to their flexibility and environmental-friendliness. However, their energy conversion efficiency is lower than that of conventional solar cells, so improving their effectiveness is crucial. Researchers have developed ZnO-integrated PVA nanocomposite films to enhance the performance efficiency of OSCs.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Physics, Condensed Matter
Houssam Eddine Hailouf, L. Gacem, A. Gueddim, Ali H. Reshak, K. O. Obodo, B. Bouhafs
Summary: Recent experiments have shown that Na2ZnP2O7 host lattice doped with transition metal ions has potential as luminescent materials. A detailed study using ab-initio DFT-based calculations reveals the effects of Fe dopants on the properties of the host lattice. The electronic band structure, density of states, and dielectric functions of the pristine and doped crystal structure show changes induced by the Fe dopant ion.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Zeshan Zada, Junaid Khan, Abdul Ahad Khan, Ali H. Reshak, Dania Ali, Fazal Ur Rehman, Inayat Urrahman, Muhammad Saqib, Muhammad Irfan, Muhammad M. Ramli
Summary: In this study, the detailed properties of the rare-Earth based XMn2Si2 (X=Dy, Er) compounds were investigated using the FP-LAPW method with GGA+U in the ferromagnetic phase. The results show that the ferromagnetic phase is the most suitable for these compounds, as supported by previous experimental findings. The compounds exhibit metallic behavior with hybridization between the Dy/Er-f and Mn-d states in the valence band and the Si-p state in the conduction band. The rare-Earth based DyMn2Si2 compound shows stronger ferromagnetic behavior patterns compared to ErMn2Si2. Additionally, ErMn2Si2 demonstrates high ZT values in the high-temperature region, making it a potential contender for high-temperature applications in waste heat management.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Z. Zada, A. A. Khan, R. Zada, A. H. Reshak, G. Murtaza, M. Saqib, M. M. Ramli, J. Bila
Summary: Detailed cationic-ligand variation of LmAl(2)Ge(2) compounds has been studied using the full potential augmented plane wave (FP-APW) method within density functional theory (DFT). The theoretical calculations provide reliable results that are consistent with experimental data. The study shows that the ferromagnetic phase is more stable and exhibits desirable magnetic properties. Band structure and density of state (DOS) of LmAl(2)Ge(2) confirm their metallic character and strong hybridization between (Ca, Y, La) d and Ce f states with (Al, Ge) p states. The analysis of magnetic properties reveals weaker ferromagnetic character in CaAl2Ge2, YAl2Ge2, and LaAl2Ge2 compounds compared to CeAl2Ge2 compound.
INDIAN JOURNAL OF PHYSICS
(2022)
