Article
Physics, Multidisciplinary
Bhavna Pal, Mirtunjai Mishra, Devendra Singh, Devesh Kumar
Summary: In this work, the molecular properties of HAT4 and halogenated HAT4 were investigated using density functional theory. The effect of halogenation on electro-optical and global parameters, as well as frontier molecular orbitals, were analyzed. The study provides insights into the influence of halogenation on HAT4 molecules and their nonlinear properties.
Article
Chemistry, Multidisciplinary
Dooho Lee, Hochan Jeong, Hyunsoo Lee, Yong-Hyun Kim, Jeong Young Park
Summary: The fundamental aspects of energy dissipation on 2D atomic layers, specifically transition metal dichalcogenides (TMDs) in different phases, have been investigated. The nanotribological properties of 2H and 1T' phase MoS2 and MoTe2 atomic layers were studied using AFM/FFM, and the 1T' phase exhibited significantly higher friction than the 2H phase. This increase in friction was attributed to enhanced electronic excitation, efficient phonon dissipation, and increased potential energy surface barrier at the tip-sample interface. This study suggests the possibility of tuning friction in TMDs through phase transition for potential applications in tunable tribological devices.
Article
Multidisciplinary Sciences
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Niraj K. Nepal, Aaron D. Kaplan
Summary: Strong correlations within a symmetry-unbroken ground-state wavefunction may manifest in approximate density functional theory as symmetry-broken spin densities or total densities, arising from soft modes of fluctuations such as spin-density or charge-density waves. An approximate density functional that breaks symmetry can be more revealing than an exact functional that does not, with examples including the stretched H-2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory quantitatively shows that the static charge-density wave is a soft plasmon, with the frequency of a related density fluctuation dropping to zero.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Al Rey Villagracia, Hui Lin Ong, Dhan Shemaiah Bayasen, Hsin Lin, Melanie David, Nelson Arboleda
Summary: The study introduced impurities such as calcium, potassium, and magnesium into planar aluminene, finding that these interstitial dopants can affect hydrogen adsorption behavior, enhancing hydrogen storage performance. This chemisorption was validated by density functional theory, demonstrating the potential of these materials for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Physics, Multidisciplinary
Arijit Mondal
Summary: This study examines the configurational entropy of a many-particle system interacting with a parabolic potential using classical density functional theory. The parabolic potential system is mapped to a hard-sphere system to evaluate the free energy, from which the configurational entropy is obtained and its relationship with the strength of the parabolic potential is studied. The results show a dependence of amorphous structure on the Kauzmann packing fraction, where the extrapolated configurational entropy vanishes.
Article
Physics, Multidisciplinary
Ying Guo, Yumeng Fang, Jun Li
Summary: Detailed DFT calculations were performed to study the properties of crystalline CaF2 in different structures, determining the pressure thresholds for phase transitions and the possibility of coexistence of two phases under high pressure. The pressure dependence of mechanical and thermodynamic properties of CaF2, as well as the behavior of material hardness during phase transitions, were also investigated. Additionally, the electronic structure of CaF2 was analyzed, indicating that the crystal remains an insulator throughout the 0-150 GPa pressure range.
Article
Chemistry, Physical
Long Truong Nguyen, Guy Makov
Summary: In this study, the high-pressure structures of SnO and PbO were investigated using density functional theory calculations combined with an evolutionary algorithm. Two new high-pressure polymorphs were predicted, and the transition pressures to these phases were found to be consistent with experimental studies. The weakening of lone pair localization and elastic instability were identified as key factors driving pressure-induced phase transitions, with modulations of the electronic structure of SnO/PbO due to structural transitions upon compression also discussed.
Article
Materials Science, Multidisciplinary
I. Rychetsky, W. Schranz, A. Troester
Summary: This study proposes a new mechanism that leads to a switchable Bloch-type polarization in a domain wall separating two ferroelectric domain states. The mechanism is triggered by the biquadratic coupling of the primary order parameter and its gradient originating from inhomogeneous electrostriction. The study also describes the origin and properties of the polar Bloch component.
Article
Chemistry, Applied
Lingfei Lv, Manman Liu, Ying Liu, Zujian Wang, Rongbing Su, Xiaoming Yang, Chao He, Xifa Long
Summary: FE-AFE phase transitions are crucial for the excellent performance of pyroelectric materials, and PLN-PT crystals exhibit outstanding pyroelectric properties and energy harvesting density, showing great potential for applications in infrared detectors and energy harvesting devices.
JOURNAL OF RARE EARTHS
(2021)
Article
Chemistry, Physical
Junyu Fan, Pengju Wang, Nan Gao
Summary: In this work, the pressure effect on the vibrational and electronic properties of 3-Nitro-1,2,4-trihydroxy-5-one (NTO) was investigated. The study found that the molecular configuration and intermolecular interaction of NTO changed significantly under compression, as indicated by the red shifts of high-wavenumber N-H stretching modes and the discontinuous shifts of all Raman modes at 3 and 6 GPa. The changes in intra- and intermolecular hydrogen bonds were found to be closely related to the rotation of the nitro group and the lengthening of N-H bonds, suggesting a potential structural transformation of NTO. Additionally, intermolecular hydrogen bonding led to a shrinkage of the band gap at 6 GPa due to fast charge transfer.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Pierpaolo Morgante, Roberto Peverati
Summary: This study analyzes the performance of 250 electronic structure theory methods for the description of spin states and binding properties of metal porphyrins. Results show that current approximations fail to achieve the chemical accuracy target and that semilocal and low-exchange hybrid functionals perform better. Approximations with high exchange can lead to catastrophic failures. More modern approximations perform better than older ones. The study also raises doubts on some of the reference energies calculated using multireference methods.
Article
Materials Science, Ceramics
Huimin Li, Qianqian Shen, Han Zhang, Jiaqi Gao, Husheng Jia, Xuguang Liu, Qi Li, Jinbo Xue
Summary: By regulating the annealing temperatures, a phase junction structure with high photocatalytic activity was constructed, which was attributed to the atomically smooth interface, lattice matching, and built-in electric field.
JOURNAL OF ADVANCED CERAMICS
(2022)
Article
Physics, Multidisciplinary
Yu Liu, Xinguo Ren, Huayun Geng, Mohan Chen
Summary: Modeling the alpha-gamma isostructural phase transition of cerium within the framework of density functional theory is challenging due to difficulties in characterizing the 4f electron in Ce. The study investigates the role of exact exchange in affecting properties of the alpha and gamma phases of cerium. It is found that a small portion of exact exchange close to 0.1 yields an accurate description of these properties, particularly the predicted relative energy between the alpha and gamma phases agreeing with experimental results.
NEW JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Physical
Yongjun Zhou, Zhe Lu, Jingwei Li, Shifeng Xu, Dan Xu, Bo Wei
Summary: This study investigated the electronic properties and structural stability of Nb-doped LaFeO3 oxide, as well as the adsorption of H-2 molecule on both clean and Nb-doped LFO surfaces through theoretical calculations. The results showed that Nb doping improved electrical conductivity and enhanced structural stability of orthorhombic LFO, providing a theoretical explanation for experimental observations. Additionally, Nb doping slightly enhanced the adsorption of H-2 molecule and facilitated the dissociation of H-2 to H atoms.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Jimin Park, Yeseul Jeong, Hyokyeong Kang, Tae-Yeon Yu, Xieyu Xu, Yangyang Liu, Shizao Xiong, Seon Hwa Lee, Yang-Kook Sun, Jang-Yeon Hwang
Summary: In this study, an electrolyte engineering strategy is introduced by using adiponitrile (ADN) as a dual-functional electrolyte additive in potassium metal batteries (KMBs). The addition of 1 wt.% ADN improves the interfacial stabilities in KMBs, suppresses dendritic growth in the K-metal anode, and enhances the thermal stability of the layered transition metal oxide cathode. Computational calculations and experimental characterizations confirm the role of ADN additive in enhancing the electrochemical properties of KMBs.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
L. H. S. Lacerda, Sergio Ricardo de Lazaro
Summary: This study focused on the DFT/B3LYP investigation of FeCrO3 surfaces and presented a large set of crystal morphologies for different polymorphs. The prediction of electronic, optical, photocatalytic, and magnetic properties of surfaces, along with the discussion on the influence of oxygen vacancies, provides valuable insights for surface properties of FeCrO3.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Renan A. P. Ribeiro, Marisa C. Oliveira, Elson Longo, Sergio R. de Lazaro, R. Nikam, P. S. Goyal, S. Radha, S. Rayaprol
Summary: Experimental analysis and first-principles calculations were conducted to investigate the magnetic ground state of Fe-doped Mn2O3. Results showed that magnetic properties can be tuned with Fe concentration, as indicated by changes in hysteresis, magnetization, and magnetic susceptibility. The agreement between experimental and computational approaches further confirmed the impact of Fe doping on magnetic properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
V. Jagadeesha Angadi, K. Manjunatha, Marisa C. Oliveira, Elson Longo, Sergio R. de Lazaro, Renan A. P. Ribeiro, S. V. Bhat
Summary: In this study, CoCr2-yScyO4 nanoparticles with varying Sc content were synthesized and characterized through experimental and theoretical methods. The research revealed a unique magnetic behavior with a decrease in critical temperature and spiral transition temperature as Sc content increased, demonstrating anisotropic spin density distribution and surface exposure as key factors in shaping the nanomagnetic properties.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
K. M. Srinivasamurthy, A. El-Denglawey, K. Manjunatha, Jagadeesha Angadi, M. C. Oliveira, E. Longo, S. R. Lazaro, R. A. P. Ribeiro
Summary: This study investigated the structural, electronic, magnetic, and dielectric properties of novel ferrite (CNF) Co1-xNixFe2O4 (x = 0.0, 0.25, 0.5, 0.75, and 1.0) nanoparticles synthesized via a low-cost combustion synthesis technique. The results confirmed the formation of single-phase ferrite with a cubic spinel structure. The electrical properties exhibited dispersion behavior associated with interfacial polarization mechanism and charge carrier hopping. DFT calculations supported the experimental findings and indicated a ferrimagnetic ground state with increased band gap and decreased dielectric constant as the amount of Ni increased. The low dielectric loss of CNF with Ni2+ substitution at higher frequencies makes it a promising candidate for energy-harvesting devices in the electronics industry.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Josiane C. Souza, Renan A. P. Ribeiro, Leticia G. da Trindade, Regiane C. de Oliveira, Leonardo D. Costa, Marisa C. de Oliveira, Sergio R. de Lazaro, Julio R. Sambrano, Cleber R. Mendonca, Leonardo de Boni, Fenelon M. L. Pontes, Adilson J. A. de Oliveira, Edson R. Leite, Elson Longo
Summary: This study demonstrates that femtosecond laser-irradiated Fe2O3 materials containing a mixture of alpha-Fe2O3 and epsilon-Fe2O3 phases exhibit significant improvements in their photoelectrochemical, magnetic, and optical properties. The irradiated samples show increased defect density and distorted crystalline lattice compared to nonirradiated samples, leading to higher conductivity and stronger ferromagnetic behavior. Quantum mechanical calculations based on density functional theory are consistent with experimental results, elucidating changes at the molecular level and enabling the construction of diagrams illustrating nanoparticle morphologies.
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
Materials Science, Multidisciplinary
Sergio Ricardo de Lazaro, Guilherme Bonifacio Rosa, Renan Augusto Pontes Ribeiro, Luis Henrique da Silveira Lacerda, Marisa Carvalho de Oliveira, Elson Longo
Summary: Superconductivity is a fascinating electrical phenomenon with zero electrical resistance. This study utilized DFT simulations to investigate the structural, electronic, and vibrational properties of TiSe2 material, and evaluated the influence of different functionals on the descriptions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Ivelise Dimbarre Lao Guimaraes, Flavia Marszaukowski, Priscila Buhrer Rutka, Luis Felipe Borge, Renan Augusto Pontes Ribeiro, Sergio Ricardo de Lazaro, Patricia Castellen, Araba Sagoe-Wagner, Roy M. Golsteyn, Rene T. Boere, Karen Wohnrath
Summary: A series of ruthenium-based anticancer agents were studied and characterized for their structures and properties. These compounds are electrolytes in solution and exhibit cytotoxic effects on tumor cells.
Article
Nanoscience & Nanotechnology
Marisa Carvalho de Oliveira, Marcelo Assis, Luiz Gustavo Pagotto Simoes, Daniel Tamassia Minozzi, Renan A. . P. Ribeiro, Juan Andres, Elson Longo
Summary: This research reveals the biocidal activity of SiO2-Ag composites, which can eliminate Staphylococcus aureus and SARS-CoV-2 virus in just 2 minutes. The material destroys the virus structure by generating reactive oxygen species, as predicted by first-principles calculations.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Multidisciplinary
Ravindra Nikam, Nilofar Kurawle, Smita Borole, Renan A. P. Ribeiro, Sergio R. Lazaro, Sudhindra Rayaprol
Summary: A series of Mn2-xFexO3 (x = 0.0 - 1.0) compounds were investigated for their nuclear and magnetic structure using neutron diffraction experiments. All compounds in this series exhibit a bixbyite-type structure, but the crystal symmetry changes from orthorhombic to cubic when the Fe content increases from x = 0.75-1.0, leading to the induction of magnetism at room temperature. We present and discuss the results of Rietveld refinement analysis on the neutron powder diffraction data for all four samples.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Anivaldo Ferreira de Rezende, Marisa Carvalho de Oliveira, Renan Augusto Pontes Ribeiro, Weber Duarte Mesquita, Jakelini de Jesus Marques, Nilva Fernanda dos Santos Magalhaes, Jorge Henrique Vieira Lemes, Elson Longo, Maria Fernanda do Carmo Gurgel
Summary: Quantum-mechanical calculations within the Density Functional Theory framework were used in this study to investigate the impact of exchange-correlation functional on the properties of ZnFe2O4. The results indicate that the WC1LYP functional with a 16% exact HF exchange fraction showed the best performance in describing the structural, electronic, and magnetic properties of the material. This study highlights the importance of utilizing hybrid HF/DFT methods with controlled HF term contribution in understanding strongly correlated materials.
MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Luis Henrique da Silveira Lacerda, Miguel Angel San-Miguel, Sergio Ricardo de Lazaro
Summary: LiNbO3 is a semiconductor material used in the development of technological devices and processes, with its suitability expanded when it exhibits p-type semiconductivity. Density functional theory simulations connect the surface and crystalline morphology of LiNbO3 to its semiconductor features, providing insights on the influence of O vacancies on surface stability and electronic properties. The study also predicts the expected properties of different crystal shapes based on calculated surface properties, revealing a special behavior of both p- and n-type semiconductivity in the same morphology.
NEW JOURNAL OF CHEMISTRY
(2021)
