Article
Materials Science, Multidisciplinary
G. Kadim, R. Masrour
Summary: The electronic and magnetic properties of heavy fermion bulk CeSi and HoSi were studied using density functional theory (DFT) and Monte Carlo simulation (MCS). CeSi and HoSi were found to be metals with antiferromagnetic or ferrimagnetic behavior, and the magnetic moments of Ce and Ho in these compounds were estimated. The Néel temperature and the maximum of susceptibility were also investigated.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Chemistry, Analytical
Zong-Yin Song, Yong-Yu Li, Wanchun Duan, Xiang-Yu Xiao, Zhi-Wei Gao, Yong-Huan Zhao, Bo Liang, Shi-Hua Chen, Pei-Hua Li, Meng Yang, Xing-Jiu Huang
Summary: The ultra-high electroanalytical sensitivity is achieved by efficient sensing nano-materials and enhanced interfacial interactions. The density functional theory (DFT) is used to explore the connection between electrochemical performance and intrinsic electronic features of nanomaterials. The review focuses on the relationship between configuration, electron transfer, activity or selectivity, and introduces descriptors and analytical methods for discriminating sensitive interface performance.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Marcelo Assis, Ana C. M. Tello, Fabio S. A. Abud, Pablo Negre, Lara K. Ribeiro, Renan A. P. Ribeiro, Sueli H. Masunaga, Aline E. B. Lima, Geraldo E. Luz Jr, Renato F. Jardim, Alberico B. F. Silva, Juan Andres, Elson Longo
Summary: MnWO4 compounds have attracted significant attention in the research community due to their versatile applications. This study presents a comprehensive investigation of the morphology, optical, electronic, and magnetic properties of monoclinic MnWO4 using experimental, theoretical, and computational approaches. The findings provide valuable insights into understanding and manipulating the optical/electronic/magnetic properties of MnWO4-based materials.
APPLIED SURFACE SCIENCE
(2022)
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Suman Dhara, Mohd Asif Ansari, Brigitte Schwederski, Vasileios Filippou, Wolfgang Kaim, Goutam Kumar Lahiri
Summary: The coordination compounds formed by the doubly deprotonated bridging ligand L-1(2-) and two bis(2,2'-bipyridine) osmium(o) complex fragments have been studied. The crystal structure analyses provide evidence for the anti and syn configurations. The substitution of the metal-coordinating 2-pyridyl groups with non-coordinating 4-tolyl substituents leads to another compound, which involves chelation of the [Os(bpy)(2)](2+) groups through imidazole-N and carbonyl-O atoms. Electrochemical and spectroelectrochemical analyses, supported by TD-DFT calculations, were conducted to study the electron transfer behavior. The results reveal significant differences in the oxidation processes between the different systems, highlighting the importance of configuration and coordination in determining the electronic structures and electron transfer behavior.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
Haoping Peng, Xuhang Zhao, Yonggang Zhao, Yun Lei, Changjun Wu, Ya Liu, Junxiu Chen, Zhiwei Li, Xuping Su
Summary: The present study investigates the adsorption behavior of Fe atoms on the Ti(CxN1_x) surface during austenite nucleation. Results show that TiN has lower formation energy than TiC, indicating that TiN is more likely to form. However, the content of TiN in steel is observed to be low. The C-Top site of TiC exhibits the highest adsorption capacity for Fe atoms. Among the various stacking models evaluated, the CNNC model shows the most favorable adsorption performance for Fe atoms in Ti(C0.5N0.5). Additionally, TiC has superior adsorption performance compared to TiN due to its shorter bond length and higher electron orbital overlap. Covalent bonds are formed among C, Ti, and Fe atoms when Fe atoms adsorb on the TiC(001) surface, indicating the presence of metal bonds.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Energy & Fuels
Salamat Ali, Tauqeer Ahmad, Muhammad Yahya Tahir, Muhammad Usman, Muhammad Chhattal, Iftikhar Hussain, Shaukat Khan, Ahmed M. Hassan, Mohammed A. Assiri, P. Rosaiah, Muhammad Sufyan Javed, Bhargav Akkinepally, Jing Qi
Summary: Supercapacitors are a promising energy storage technology for commercial applications due to their high-power density, long life cycle, environmental friendliness, and cost-effectiveness. However, the low energy density limits their practical implications. In order to overcome this limitation, it is crucial to develop novel electrode materials with high stability and capacitance. The electrical and electrochemical properties of the electrode materials play a vital role in the overall performance of the supercapacitors. Density functional theory (DFT) has been a valuable tool for studying the electrical properties and screening electrode materials for supercapacitors. This review discusses recent advances in theoretical techniques for improving and selecting the best electrode materials for supercapacitors. Various families of electrode materials, such as metal oxides, metal sulfides/selenides/phosphides, metal carbides and nitrides, transition metal dichalcogenides, and metal-organic frameworks, are evaluated in terms of their performance and DFT calculations. The review also highlights literature that uses DFT calculations to tune the electrical properties of materials for achieving high-performance electrode materials for supercapacitors.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Yuxin Dai, Xiaoli Zhang, Yu Cui, Mengyuan Li, Yao Luo, Fan Jiang, Renqiang Zhao, Yucheng Huang
Summary: A series of structural analogues MXs with intrinsic built-in electric field have been proposed and demonstrated to be thermodynamically, dynamically and mechanically stable. These MXs show versatile electronic properties and large piezoelectric coefficients, making them promising for optoelectronic and piezoelectric device applications.
Article
Energy & Fuels
Phiralang Marbaniang, Samadhan Kapse, Sagar Ingavale, Ranjit Thapa, Bhalchandra Kakade
Summary: A cost-effective electro-catalyst for oxygen reduction reaction (ORR) was developed by creating a composite of nitrogen-doped carbon nanotubes and graphene oxide. This composite showed enhanced efficiency and durability in ORR performance compared to commercial catalysts, thanks to improved active adsorption sites and corrosion resistance.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
R. Lamouri, K. Daoudi, H. Absike, O. Mounkachi, E. Salmani, M. Hamedoun, A. Benyoussef, H. Ez-Zahraouy
Summary: The electronic and magnetic properties of M-type strontium hexaferrite were studied using first-principles density functional theory for both the pure state and Co-substituted state, showing different magnetic behaviors. The obtained substitution energy of Co0.5Sr0.5Fe12O19 indicated the feasibility of this substitution.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Environmental Sciences
Quanyun Ye, Chenhui Liu, Pingxiao Wu, Jiayan Wu, Lin Lin, Yihao Li, Zubair Ahmed, Saeed Rehman, Nengwu Zhu
Summary: This study investigated the physicochemical and photocatalytic properties of two types of stannate perovskite oxides. The results showed that MgSnO3 exhibited better photocatalytic performance than CaSnO3. MgSnO3 effectively degraded DMP and DEP through the involvement of superoxide ions.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2022)
Article
Chemistry, Physical
Antara Vaidyanathan, Seetha Lakshmy, Gopal Sanyal, Saju Joseph, Nandakumar Kalarikkal, Brahmananda Chakraborty
Summary: The study used Density Functional Theory simulations to investigate the sensing properties of various materials for nitrobenzene, suggesting that Ti-doped MoS2 is a potential nanomaterial for NB sensing applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Pooja K. Joshi, Deepika Mali, Kishor Kumar, Gunjan Arora, N. L. Heda, B. L. Ahuja
Summary: This study reports the electron momentum densities of PbTi1-xZrxO3 (x = 0, 0.4 and 1) measured using high energy Cs-137 Compton spectrometer and computes the theoretical Compton profiles and electronic structure using the linear combination of atomic orbitals method. The differences between experimental and theoretical CPs suggest that the hybrid scheme (WC1LYP) is more suitable for such materials. Experimental CPs indicate a more covalent character of PbTiO3 compared to PbTi0.6Zr0.4O3 and PbZrO3, in accordance with the Mulliken's population charge reorganization data.
RADIATION PHYSICS AND CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Ayesha Tariq, Muhammad Bilal Tahir, A. Dahshan, Bilal Ahmed, M. Sagir
Summary: This study evaluates the effects of Lithium (Li) doping on the properties of KCaF3 using first-principles calculations based on density functional theory (DFT). The results show that Li doping significantly adjusts the electronic band structure of KCaF3 and changes its indirect band gap to a direct band gap. Furthermore, Li doping has a noticeable impact on the electronic density of states and optical characteristics of KCaF3.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Tomasz Maciazek
Summary: The reduced density matrix functional theory is a powerful tool for studying properties of ground states of strongly interacting quantum many body systems, especially Bose-Einstein condensation and systems of strongly correlated electrons. It has been shown that the density functional in these systems exhibits a repulsive gradient, known as the Bose-Einstein condensation force, which is universal for different types of pair-interaction and non-homogeneous gases. The theory has also been extended to fermionic systems, showing the existence of a similar repulsive gradient in the fermionic RDMFT.
NEW JOURNAL OF PHYSICS
(2021)