Article
Multidisciplinary Sciences
Shaukat Ali Khattak, Saikh Mohammad Wabaidur, Md Ataul Islam, Mudasser Husain, Irfan Ullah, Syed Zulfiqar, Gul Rooh, Nasir Rahman, Muhammad Salman Khan, Gulzar Khan, Tahirzeb Khan, Benabdellah Ghlamallah
Summary: This study investigates the structural stability, electronic properties, and optical properties of alkali-based niobate and tantalate perovskite materials using first-principles approach. The results show that these materials are structurally stable and possess indirect bandgap, exhibiting optical transparency and conducting properties. Additionally, the elastic study reveals different mechanical properties and brittleness for these compounds. The findings suggest that alkali-based niobate and tantalate perovskite materials hold promise for optoelectronic device applications.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Multidisciplinary
Pernilla Helmer, Joseph Halim, Jie Zhou, Roopathy Mohan, Bjorn Wickman, Jonas Bjork, Johanna Rosen
Summary: This study investigates the termination composition and material properties of Mo4/3B2-xTz from both theoretical and experimental perspectives. It is found that Mo4/3B2-xTz is dynamically stable and can exhibit semiconducting, semimetallic, or metallic behavior depending on the combination of different terminations. The approximate chemical formula of a freestanding film of boridene is determined as Mo1.33B1.9O0.3(OH)(1.5)F-0.7. Furthermore, Mo4/3B2-xTz shows high catalytic performance for the hydrogen evolution reaction.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Multidisciplinary Sciences
Mehrdad Rostami Osanloo, Maarten L. Van de Put, Ali Saadat, William G. Vandenberghe
Summary: This study evaluates the dielectric properties of 32 exfoliable van der Waals (vdW) materials through first principles methods. Among them, LaOBr and LaOCl show the most promising potential as gate dielectrics, motivating further research and application of rare-earth oxyhalides in device technology.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Daniel Duarte Ruiz, Caterina Cocchi
Summary: This study used advanced methods to investigate core spectroscopy in LiCoO2 and CoO2, revealing that excitonic effects play a negligible role in the X-ray absorption spectra of these materials. Monitoring the electronic structure of LiCoO2 during the delithiation process is sufficient to capture the evolution of their X-ray absorption signatures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
S. Vahid Hosseini, Andrei Postnikov, Mohammad Reza Mohammadizadeh
Summary: Based on first-principles calculations, this study investigates the preferences for hydrogen absorption sites and diffusion paths in cubic (monoclinic) TiO with intrinsic vacancies. Oxygen vacancies are identified as the primary hydrogen traps, while several competitive diffusion channels with barrier heights ranging from 2.87 to 3.71 eV are found. Adsorption of molecular hydrogen is unlikely, as the H-2 molecules easily dissociate upon penetrating the TiO crystal. These results suggest that hydrogen can persist in oxygen vacancy sites up to high temperatures.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Seryung Ahn, Jiyeon Kim, Bongjae Kim, Sooran Kim
Summary: In this study, the stability of polarons and their effect on Li-ion diffusion in layered LiCoO2 with different magnetic orderings were investigated using density functional theory. It was found that local magnetism promotes the formation of polarons, while they do not form in non-magnetic structures. However, magnetically ordered structures are more stable during migration. Therefore, our work supports the scenario of polaron migration for Li-ion diffusion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Jean-Baptiste Moree, Robinson Outerovitch, Bernard Amadon
Summary: In this study, ab initio calculations were performed to determine the effective interaction parameters for actinide dioxides, showing the importance of self-consistent values for aligning with experimental results. Additionally, considering the oxygen p bands as correlated was found to have an impact on the outcomes.
Article
Chemistry, Multidisciplinary
Zahra Golsanamlou, Alessandro Fortunelli, Luca Sementa
Summary: This article introduces a new two-dimensional material -- chlorine-doped ultrathin hafnium disulfide (HfS2), which combines the characteristics of a metal and a semiconductor, enabling the realization of FET devices with purely ohmic behavior, high conductivity, and high on/off ratio.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Huiying Gao, Menglei Li, Yu Yang, Ping Zhang
Summary: First-principles calculations were used to study the structural, magnetic, and electronic properties of PuO2-xHx compounds in fluorite structure. Different density functional methods were applied to investigate the unique characteristics of the materials under various oxygen and hydrogen compositions. The results showed distinct lattice deformation and magnetic behaviors depending on the Pu and H content, with a transition from insulator to metal property observed within a specific range of x value.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Nelson Naveas, Ruth Pulido, Carlo Marini, Jacobo Hernandez-Montelongo, Miguel Manso Silvan
Summary: Due to limitations in Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to accurately describe the electronic structure and magnetic properties of iron oxides. Hybrid DFT or DFT + U can solve these problems, but are expensive or only consider on-site interactions. In this study, we used DFT + U + V, an extension that includes intersite interactions, to simulate the properties of alpha-Fe2O3. We found that DFT + U + V improves the description of structural, magnetic, and electronic properties compared to approximate DFT, with the accuracy depending on the type of atomic orbital projectors used.
Article
Materials Science, Multidisciplinary
Sriram P. Ramkumar, Elizabeth A. Nowadnick
Summary: Layered perovskite oxides are promising platforms for designing novel properties and functionalities, with the ability to tune material properties through controlling octahedral rotation distortions. This study investigates how octahedral rotations respond to pressure in hybrid improper ferroelectrics, revealing the impact of factors such as cation formal charge, tolerance factor, and B-site chemistry on the pressure response. Additionally, the coupling between octahedral rotation and strain order parameters plays a key role in determining the overall pressure response of these materials.
Article
Chemistry, Multidisciplinary
Jiahui Yu, Chaozheng He, Chunying Pu, Ling Fu, Dawei Zhou, Kun Xie, Jinrong Huo, Chenxu Zhao, Lingmin Yu
Summary: A novel BC3N2 monolayer with metallic character and enhanced CO2 adsorption capacity compared to graphene has been discovered using a developed algorithm. This finding can provide a reference for studying the mechanism of CO2 reduction on transition metal-functionalized surfaces and designing new catalysts.
CHINESE CHEMICAL LETTERS
(2021)
Article
Chemistry, Physical
Dian-Teng Chen, Jia Chen, Xiang-Guo Li, George Christou, Stephen Hill, Xiao-Guang Zhang, Hai-Ping Cheng
Summary: This work establishes a connection between density functional theory and Anderson's superexchange theory by constructing an f-d-p model with DFT Wannier functions. By applying this model to long-range magnetic interactions in a Mn-Ce magnetic molecule, insights about double-exchange and superexchange interactions are obtained. The dominant mechanism identified is the unusual superexchange between Mn atoms with different valence states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Per Soderlind, Emily E. Moore, Christine J. Wu
Summary: In this study, the high-temperature thermodynamic properties of actinide monocarbides and mononitrides (ThC, ThN, UC, UN, PuC, and PuN) were calculated using first-principles electronic-structure theory. The electronic structure was modeled using density-functional theory (DFT) with full relativistic effects and spin-orbit interaction. Orbital-orbital interactions were taken into account using a parameter-free orbital-polarization (OP) technique, which was found to be essential for the 5f electrons in plutonium. The self-consistent ab initio lattice dynamics (SCAILD) method was used to capture strong anharmonicity and the temperature dependence of lattice vibrations. The calculated free energies and heat capacities were compared with results from quasi-harmonic (QH) theory and experiments, and CALPHAD assessments were used for uranium and plutonium compounds. Generally, the anharmonic relativistic approach showed good agreement with CALPHAD and experiments. However, for thorium compounds, the comparison with QH modeling of the free energy at lower temperatures was favorable but less favorable for the heat capacity.
APPLIED SCIENCES-BASEL
(2022)
Article
Materials Science, Multidisciplinary
S. Kurganskii, O. A. Dezhina, M. D. Manyakin, E. Parinova, D. A. Koyuda, S. Yu Turishchev
Summary: First-principles calculations were performed on the electronic structure of crystalline silicon and its dioxide using density functional theory. The calculated spectra were used as a reference for modeling the X-ray absorption spectra of real silicon samples. A comparison between the results of the first-principles calculations and high-resolution synchrotron experiments demonstrated the potential for detailed study of complex silicon-oxygen systems.
RESULTS IN PHYSICS
(2021)
Article
Chemistry, Physical
Sai Mu, German D. Samolyuk, Sebastian Wimmer, Maria C. Troparevsky, Suffian N. Khan, Sergiy Mankovsky, Hubert Ebert, George M. Stocks
NPJ COMPUTATIONAL MATERIALS
(2019)
Article
Materials Science, Multidisciplinary
Sai Mu, J. Yin, G. D. Samolyuk, S. Wimmer, Z. Pei, M. Eisenbach, S. Mankovsky, H. Ebert, G. M. Stocks
PHYSICAL REVIEW MATERIALS
(2019)
Article
Computer Science, Interdisciplinary Applications
Zongrui Pei, Markus Eisenbach, Sai Mu, G. Malcolm Stocks
COMPUTER PHYSICS COMMUNICATIONS
(2019)
Article
Physics, Applied
Congyi Li, Junqi Yin, Khorgolkhuu Odbadrakh, Brian C. Sales, Steven J. Zinkle, G. Malcolm Stocks, Brian D. Wirth
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Nanoscience & Nanotechnology
Sai Mu, S. Wimmer, S. Mankovsky, H. Ebert, G. M. Stocks
SCRIPTA MATERIALIA
(2019)
Article
Physics, Applied
Kh. Odbadrakh, L. Enkhtor, Ts. Amartaivan, D. M. Nicholson, G. M. Stocks, T. Egami
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Physics, Multidisciplinary
Hannah C. Robarts, Thomas E. Millichamp, Daniel A. Lagos, Jude Laverock, David Billington, Jonathan A. Duffy, Daniel O'Neill, Sean R. Giblin, Jonathan W. Taylor, Grazyna Kontrym-Sznajd, Malgorzata Samsel-Czekala, Hongbin Bei, Sai Mu, German D. Samolyuk, G. Malcolm Stocks, Stephen B. Dugdale
PHYSICAL REVIEW LETTERS
(2020)
Article
Chemistry, Physical
Sai Mu, Raina J. Olsen, Biswanath Dutta, Lucas Lindsay, German D. Samolyuk, Tom Berlijn, Eliot D. Specht, Ke Jin, Hongbin Bei, Tilmann Hickel, Bennet C. Larson, George M. Stocks
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Chemistry, Physical
Zongrui Pei, Rui Li, Michael C. Gao, G. Malcolm Stocks
NPJ COMPUTATIONAL MATERIALS
(2020)
Article
Physics, Multidisciplinary
G. D. Samolyuk, Y. N. Osetsky, G. M. Stocks, J. R. Morris
Summary: The configurational entropy of high entropy alloys has little impact on stabilizing one crystal structure over another, while disorder-induced atomic displacements help stabilize specific structures. Chemical disorder in high entropy alloys provides a previously unidentified, non-entropic energy contribution to stabilize a particular crystalline ground state.
PHYSICAL REVIEW LETTERS
(2021)
Article
Optics
J. P. Hague, L. Petit, C. MacCormick
Summary: This study explores the use of programmable optical lattices for quantum simulation of Hubbard models, finding that they are flexible for emulating complex systems and studying strong correlations and impurity effects. The results indicate that programmable optical lattices show great potential in simulating Hubbard models with arbitrary structures and characteristics.
Article
Materials Science, Multidisciplinary
D. Billington, A. D. N. James, E. Harris-Lee, D. A. Lagos, D. O'Neill, N. Tsuda, K. Toyoki, Y. Kotani, T. Nakamura, H. Bei, S. Mu, G. D. Samolyuk, G. M. Stocks, J. A. Duffy, J. W. Taylor, S. R. Giblin, S. B. Dugdale
Article
Materials Science, Multidisciplinary
Eduardo Mendive-Tapia, Durga Paudyal, Leon Petit, Julie B. Staunton
Article
Materials Science, Multidisciplinary
L. Petit, Z. Szotek, I. D. Paudyal, A. Biswas, Y. Mudryk, V. K. Pecharsky, J. B. Staunton
Article
Materials Science, Multidisciplinary
G. D. Samolyuk, C. C. Homes, A. F. May, S. Mu, K. Jin, H. Bei, G. M. Stocks, B. C. Sales