Article
Physics, Multidisciplinary
Fangzhou Zhao, Mark E. Turiansky, Audrius Alkauskas, Chris G. Van de Walle
Summary: Trap-assisted Auger-Meitner recombination is highlighted as a dominant nonradiative process in wide-band-gap materials, and a first-principles methodology is presented to determine the rates of this process in semiconductors or insulators due to defects or impurities.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Mohammad Bagheri, Hannu-Pekka Komsa
Summary: Raman spectroscopy is a widely-used non-destructive method for characterizing materials and determining their atomic structure and chemical composition. This study presents an optimized workflow for efficiently calculating Raman spectra using existing material databases. The workflow was validated by comparing the calculated spectra with experimental results, and high-throughput calculations were performed for a large number of materials from various classes, resulting in a comprehensive database of Raman spectra that agree well with experiments.
Article
Chemistry, Physical
Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, Rampi Ramprasad
Summary: This study developed a first-principles computational scheme for accurately calculating the enthalpy of ring-opening polymerization (Delta H-ROP). The scheme demonstrated a smaller root-mean-square error compared to conventional approaches when validated on a diverse benchmark set. This development opens up new pathways for building a high-quality database of Delta H-ROP and accelerating the design of depolymerizable polymers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, Rampi Ramprasad
Summary: Researchers have developed a first-principles computational scheme to calculate Delta H-ROP for polymer systems, achieving a root-mean-square error of 7 kJ/mol on a benchmark set of 42 ROP polymers. This development paves the way for building a high-quality database of Delta H-ROP for predictive machine-learning models and accelerating the design of depolymerizable polymers.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Banasree Sadhukhan, Anders Bergman, Yaroslav O. Kvashnin, Johan Hellsvik, Anna Delin
Summary: The study finds that low-dimensional magnets are more sensitive to atomic displacement and phonons due to thermal fluctuations. The spin-lattice coupling in the 2D ferromagnet CrI3 is investigated using relativistic first-principles study, and it is found to be significantly larger than in bulk systems. The magnetic interactions depend on both in-plane and out-of-plane motion of atoms, and the magnetic pair interactions change sign for specific atomic displacements.
Article
Multidisciplinary Sciences
Rahul Nikhar, Krzysztof Szalewicz
Summary: Developing theoretical frameworks for predicting new polymorphs is valuable. This study presents an ab initio based force-field approach that significantly speeds up crystal structure prediction compared to fully ab initio schemes. The authors have developed an inexpensive and reliable method for molecular crystal structure predictions. The method starts from a two-dimensional graph of the crystal's monomers and utilizes quantum mechanical calculations to develop an accurate force field for crystal prediction. The robustness of this method has been demonstrated by successfully finding the experimental crystal within the top 20 predicted polymorphs for each molecule investigated.
NATURE COMMUNICATIONS
(2022)
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
Materials Science, Multidisciplinary
Aurash Karimi, Michael Auinger
Summary: This study systematically investigates the diffusion of nitrogen in Ferrite and Austenite using a robust multiscale model combining Density Functional Theory and Kinetic Monte Carlo. Quantitative predictions are made for nitrogen diffusion in vacancy-rich iron crystals, providing valuable insights for nitriding manufacturers. The enhanced diffusion models may play a crucial role in improving existing processes and avoiding common manufacturing problems.
Article
Chemistry, Physical
Jonathon N. Baker, Utpal N. Roy
Summary: This article re-examines the native defect chemistry of ZnTe and explores how it changes upon addition of selenium using state-of-the-art computational tools.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Dorye L. Esteras, Andrey Rybakov, Alberto M. Ruiz, Jose J. Baldovi
Summary: The recent isolation of two-dimensional magnets has opened up exciting possibilities for spintronics and magnonics in miniaturization. Atomically thin materials have outstanding deformation capacity, which allows their properties to be controlled through strain engineering. In this study, the magnetic properties, magnon dispersion, and spin dynamics of the air-stable 2D magnetic semiconductor CrSBr under mechanical strain were investigated using first-principles calculations. The results provide a detailed analysis of the competing interactions that stabilize the long-range ferromagnetic order in the monolayer. It is shown that the magnon dynamics of CrSBr can be selectively modified along different crystallographic directions by applied strain, indicating the potential of this quasi-1D electronic system for magnon straintronics applications. Additionally, a 30% increase in TC, which allows spin waves to propagate at higher temperatures, is predicted to be driven by strain.
Article
Chemistry, Multidisciplinary
Tian Lan, Qi An
Summary: A novel artificial intelligence framework combining deep reinforcement learning techniques with density functional theory simulations has been developed to automate the search and evaluation of complex catalytic reaction networks. Demonstrated on the Haber-Bosch process, the framework shows outstanding capability in discovering complicated reaction paths.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Multidisciplinary Sciences
Jixi Zhang
Summary: This study predicts the equilibrium isotope fractionation factors for some important Ga-bearing species, including major minerals, aqueous solutions, and gas phase systems. The results show that equilibrium isotope fractionations of Ga between different minerals, solutions, and gas phases are appreciable. The study provides important Ga isotope fractionation factors.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Dan Han, Xiaoheng Yang, Mu Du, Gongming Xin, Jingchao Zhang, Xinyu Wang, Lin Cheng
Summary: This study systematically investigates the thermoelectric properties of different WS2-WSe2 phononic crystals using first-principles calculations. It is found that the SL1 monolayer has the highest ZT value, at least twice as high as those of the WS2 and WSe2 monolayers; additionally, the PCH2 structure exhibits the best thermoelectric performance with significantly higher ZT values compared to the SL1 monolayer.
Article
Materials Science, Multidisciplinary
Hao Xiao, Shuang Zhao, Qingyuan Liu, Yuxin Li, Shijun Zhao, Fengping Luo, Yugang Wang, Qing Huang, Chenxu Wang
Summary: MAX phase materials, with their unique laminated atomic structures, exhibit both metal and ceramic properties, making them promising for advanced nuclear energy systems. The high entropy MAX (HE-MAX) phases, which have received much attention recently, still have unclear point defect properties due to chemical disorder. This study investigated the point defect properties in various HE-MAX phases and single-component M2SnC phases using first-principles calculations. The results provided fundamental insights into the effect of chemical disorder on point defect properties and proposed a new strategy for designing novel HE-MAX phases with better performance in nuclear applications.
Article
Multidisciplinary Sciences
Atindra Nath Pal, Dongzhe Li, Soumyajit Sarkar, Sudipto Chakrabarti, Ayelet Vilan, Leeor Kronik, Alexander Smogunov, Oren Tal
NATURE COMMUNICATIONS
(2019)
Article
Physics, Condensed Matter
Sheetal, Anzar Ali, Sarita Rajput, Yogesh Singh, T. Maitra, C. S. Yadav
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Materials Science, Multidisciplinary
Soumyajit Sarkar, Peter Kratzer
PHYSICAL REVIEW MATERIALS
(2020)
Article
Physics, Applied
Sarita Rajput, B. Padmanabhan, Ankita Singh, M. Anas, V. K. Malik, T. Maitra
Summary: The research found that doping Sm in Nd1-xSmxFeO3 can increase the spin-reorientation transition temperature of Fe3+ moments but reduce the magnetocaloric effect. Calculations showed that the Sm-Fe exchange interaction strength is higher than that of Nd-Fe, explaining the higher spin-reorientation transition temperatures in doped compounds.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Physics, Condensed Matter
Subhasree Pradhan, M. S. Laad, Avijeet Ray, T. Maitra, A. Taraphder
Summary: Researchers studied the Jordan-Wigner fermionized Kitaev spin liquid at finite temperature using exact diagonalization and Monte Carlo simulation, revealing the formation of checkerboard or stripy-ordered flux crystals at different flux densities. They also uncovered the Mott transition in the Kitaev model and the connection between the Kitaev Toric Code phase and superconductors.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Soumyajit Sarkar, Peter Kratzer
Summary: In this study, atomic structures at the interface between Au(111) and monolayers of MoS2 and MoSe2 were investigated using first-principles calculations. The focus was on calculating vibrational spectra and comparing them to experimental data. MoSe2 monolayers showed minimal shifts in vibrational modes upon adsorption on Au(111), while MoS2 exhibited the coexistence of two structural models with different characteristics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Mukesh Sharma, Jyoti Krishna, Tulika Maitra
Summary: This study investigates the mechanism behind the spin-reorientation and noncollinear magnetic ground state of CoV2O4 in its orthorhombic phase, comparing it with the cubic phase. Density functional theory calculations reveal a preference for spin moments to lie in the ab-plane and competing magnetic exchange interactions that result in greater frustration and canting in the noncollinear magnetic ground state compared to the cubic phase.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Anuroopa Behatha, Tulika Maitra, Alexander N. Rudenko, V. Kanchana
Summary: This study investigates the structural, magnetic, and electronic properties as well as orbital ordering in layered perovskite-type AMnF(4) (A=K, Rb) from first principles, revealing interesting phenomena such as nodal-line-like dispersion and quasi-two-dimensional magnetism.
Article
Materials Science, Multidisciplinary
Sarita Rajput, Padmanabhan Balasubramanian, Ankita Singh, Francoise Damay, C. M. N. Kumar, W. Tabis, T. Maitra, V. K. Malik
Summary: In this study, the complex magnetic structures, spin reorientation, and exchange interactions in Er0.5Dy0.5Fe0.3 were investigated using various experimental techniques and theoretical calculations. The results show that Fe3+ spins order as a G-type antiferromagnet structure, while the rare-earth magnetic moments undergo spin-reorientation and polarization at low temperatures. First principle calculations reveal that the Er3+-Fe3+ and Er3+-Dy3+ exchange interactions play a significant role in the complicated magnetic structures and rare-earth ordering in the system.
Article
Materials Science, Multidisciplinary
Soumyajit Sarkar, Peter Kratzer
Summary: Calculations were performed using the DFT+U approach for three Cr trihalides to determine magnetic exchange interactions and ordering temperatures. The commonly used DC scheme was found to give erroneous results, while other schemes produced more accurate values.
Article
Materials Science, Multidisciplinary
Ankita Singh, Sarita Rajput, Padmanabhan Balasubramanian, M. Anas, Francoise Damay, C. M. N. Kumar, Gaku Eguchi, A. Jain, S. M. Yusuf, T. Maitra, V. K. Malik
Article
Materials Science, Multidisciplinary
Dibyendu Dey, T. Maitra, U. Waghmare, A. Taraphder
Article
Chemistry, Physical
Naomi Kramer, Soumyajit Sarkar, Leeor Kronik, Nurit Ashkenasy
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Materials Science, Multidisciplinary
Jyoti Krishna, N. Singh, S. Shallcross, J. K. Dewhurst, E. K. U. Gross, T. Maitra, S. Sharma
Article
Materials Science, Multidisciplinary
Ram Kumar, Sudhindra Rayaprol, Sarita Rajput, Tulika Maitra, D. T. Adroja, Kartik K. Iyer, Sanjay K. Upadhyay, E. Sampathkumaran