Article
Materials Science, Multidisciplinary
Jaspreet Singh, Vineet Kumar Sharma, V Kanchana, G. Vaitheeswaran, D. Errandonea
Summary: This study presents a comprehensive investigation of the structural, vibrational, mechanical, and electronic properties of Chrysoberyl using first-principles computing methods, showing agreement with experimental results and confirming mechanical and dynamical stability.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Hrishikesh Danawe, Heqiu Li, Hasan Al Ba'ba'a, Serife Tol
Summary: This research investigates the emergence of special corner modes in elastic twisted kagome lattices, which are localized at specific corners independent of the overall shape. The existence of these modes is attributed to charge accumulation at the boundary, confirmed by the charge distribution plot in a finite lattice.
Article
Materials Science, Multidisciplinary
Mohamed Amine Ghebouli, Brahim Ghebouli, Aldjia Zeghad, Tayeb Chihi, Messaoud Fatmi, Sameh Ibrahim Ahmed
Summary: The study focused on the structural, elastic, electronic, dynamic, and optical properties of scandium and yttrium nitrides in the zinc blend structure, utilizing various computational approaches. Results indicated that ScN and YN exhibit elastic stability and ductility in the zinc blend structure, with isotropic linear compressibility and anisotropic mechanical properties.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Engineering, Electrical & Electronic
S. Aydin
Summary: In this study, the effects of Ho-doping rate on the electronic and optical properties of ZnO films were analyzed using First Principles calculations. The band structure, optical properties, and density of states of different Ho-doped ZnO samples were calculated and compared. The results showed that the band gap first decreased and then increased with increasing Ho content, and the optical properties of Ho-doped ZnO exhibited blue shift and red shifts in various characterizations. The calculations confirmed that Ho-doping could heal ZnO and were consistent with experimental results.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Physical
Atish Ghosh, Moumita Kar, Chiranjib Majumder, Pranab Sarkar
Summary: In this study, the electronic and magnetic properties of vanadium nitride nanoribbons (VNNRs) were systematically investigated using density functional theory calculations. Both armchair (ac) and zigzag (zz) VNNRs showed robust ferromagnetism and extensive half-metallicity, even under the application of strain. VNNRs exhibited 100% spin filtering efficiency in spin-dependent electronic transport, supporting their potential application in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Kaijuan Pang, Xiaodong Xu, Yadong Wei, Tao Ying, Weiqi Li, Jianqun Yang, Xingji Li, Yongyuan Jiang, Guiling Zhang, Weiquan Tian
Summary: This study investigates the coupling between ferromagnetism and ferroelectricity in a multiferroic Janus 1T-FeSSe monolayer using the first-principles method. It is found that the magnetic moment of Fe atoms and polarization can be strain-engineered, providing a new platform for designing low-dimensional multiferroic electronics.
Article
Biochemical Research Methods
V Nagarajan, S. Sarvaka, R. Chandiramouli
Summary: The electronic attributes and energetics of e-arsenene nanosheet (e-As) were explored using density functional theory, focusing on the adsorption of nucleobases. The adsorption of nucleobases on e-As resulted in energy gap variation, charge transfer, and exothermic binding energy. This study reveals the interactions between nucleobases and e-arsenene nanosheet.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Multidisciplinary
Dongbao Luo, Ketao Yin, Richard Dronskowski
Summary: This study investigates the existence and structure of BeCN2 and predicts additional polymorphs, providing insights into their properties and potential applications. The potential-energy surface and phase diagram are explored, revealing the ground state and high-temperature phases. The electronic structure data indicate potential applications in nonlinear optics and photoelectrochemical water splitting.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
He Li, Ying Wang, Guili Liu, Lin Wei, Duo Wang
Summary: Based on first-principles calculations, we investigated the electronic structure and optical properties of Mo-doped monolayer ReS2. The results showed that doping affected the structural stability and optical properties of the system, with the band gap decreasing and the peak reflectivity experiencing a redshift with increasing doping concentration.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Inorganic & Nuclear
Son-Tung Nguyen, Pham Cuong, Nguyen Q. Cuong, Chuong Nguyen
Summary: In this study, novel 2D Janus XMoGeN2 materials were proposed and their controllable electronic features under external electric field and strain were examined using first-principles prediction. The results showed that these materials are structurally and dynamically stable indirect semiconductors, and their electronic band gap and band structures can be controlled by external electric field and strain, making them promising candidates for flexible optoelectronics and nanoelectronics.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Bakhtiar Ul Haq, Salem AlFaify, R. Ahmed, Muhammad Haider Khan, M. M. Alsardia, I. B. Khadka, Se-Hun Kim
Summary: In this study, the polytypism of gallium phosphide (GaP) was explored to generate new polytypes with structures resembling SiC, wz, sp, and β-BeO. These polytypes demonstrated promising absorption capabilities for visible and UV light, along with good dynamical stability. The predictions suggest that the novel polytypes of GaP could be useful for electronic and optoelectronic devices.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Inorganic & Nuclear
Zhen Gao, Xin He, Wenzhong Li, Yao He, Kai Xiong
Summary: In this study, the electronic properties of two-dimensional Janus STiXY2 materials were investigated using first principles. It was found that the electronic characteristics of these materials can be controlled under biaxial strain and an applied electric field. The results suggest that these materials are structurally stable and have indirect band gaps, making them potential candidates for electronic devices. The STiGeP2 monolayer exhibits the highest electron carrier mobility in the x-direction, while the STiGeAs2 monolayer shows the highest electron carrier mobility in the y-direction.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Majid Moradian
Summary: The structure and stability of monolayer Sr2S was studied using first principles calculations. The impact of termination states with F, O, and OH on the electronic properties of pure Sr2S in three different configurations was investigated. The pure Sr2S structure was found to be physically stable and a non-magnetic metal. The response of monolayer Sr2S to fluoride, oxide, and hydroxide varied for each configuration. The terminated pure monolayer Sr2S proved to be a promising material for nanoelectronics and spintronic industries.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Heng Liu, Mengjiang Xing, Qingyang Fan
Summary: Based on density functional theory, four new three-dimensional sp(3) hybrid carbon allotropes have been designed with high mechanical and thermal stability, as well as superhard characteristics. Their hardness ranges from 40 to 70 GPa, with the hardness of C-40 reaching as high as 69 GPa, surpassing c-BN. The electronic band structure analysis shows that two of the allotropes are indirect band gap semiconductors, while the other two are direct band gap semiconductors. Additionally, the XRD patterns of these carbon structures provide a theoretical basis for future experimental synthesis.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Thi Thu Ha Nguyen, Mane Sahakyan, Vinh Hung Tran
Summary: In this study, ab-initio calculations were performed to investigate the structural, spin arrangement properties, and electronic properties of Ba2TiMnO6 double perovskite. The results showed that Ba2TiMnO6 has an antiferromagnetic structure with ordered magnetic moments. It was also found to be a direct band gap semiconductor. The effects of different parameters on the energy gap were examined and compared to previous literature findings.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Chemistry, Physical
Nicola Colonna, Riccardo De Gennaro, Edward Linscott, Nicola Marzari
Summary: Koopmans spectral functionals aim to describe both ground-state properties and charged excitations of various systems. By adding physically motivated orbital-density-dependent corrections to standard density functionals, improved efficiency in calculating band structures can be achieved.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Computer Science, Interdisciplinary Applications
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
Summary: We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and DFT+U+V. The code significantly reduces the computational cost by using monochromatic perturbations with unit cells instead of computationally expensive supercells. HP is an open-source software distributed as a component of QUANTUM ESPRESSO and optimized to run on various platforms. It has been successfully used to compute Hubbard parameters for phospho-olivine LixMn1/2Fe1/2PO4 and accurately predict geometry and Li intercalation voltages.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky
Summary: This article describes a Bayesian active learning framework for atomistic modeling of chemically reactive systems. The method enables autonomous on-the-fly training of fast and accurate reactive many-body force fields during molecular dynamics simulations, and automatically determines whether additional training data are needed.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Albert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky
Summary: This study introduces Allegro, a local equivariant deep neural network interatomic potential architecture that achieves excellent accuracy and scalability in quantum chemistry and molecular simulations.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Alexandre C. Foucher, Shengsong Yang, Daniel J. Rosen, Renjing Huang, Jun Beom Pyo, Ohhun Kwon, Cameron J. Owen, Dario Ferreira Sanchez, Ilia I. Sadykov, Daniel Grolimund, Boris Kozinsky, Anatoly I. Frenkel, Raymond J. Gorte, Christopher B. Murray, Eric A. Stach
Summary: We developed a method to synthesize highly mono-disperse Cu-Pt alloy nanoparticles. These nanoparticles exhibited stability under redox conditions and displayed promising activity and stability for CO oxidation. The incorporation of Pt with Cu did not lead to rapid deactivation and degradation of the material as seen with other bimetallic systems. This work provides a synthesis route to control the design of Cu-Pt nanostructures and highlights the potential of these alloys for heterogeneous catalysis.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Virginia Carnevali, Shriparna Mukherjee, David J. Voneshen, Krishnendu Maji, Emmanuel Guilmeau, Anthony V. Powell, Paz Vaqueiro, Marco Fornari
Summary: Understanding the relationship between crystal structure, chemical bonding, and lattice dynamics is crucial for designing materials with low thermal conductivities. The bismuthinite-aikinite series has been identified as a family of n-type semiconductors with exceptionally low lattice thermal conductivities. This study investigates the structure, electronic properties, and vibrational spectrum of aikinite to explain its ultralow thermal conductivity, which is close to the minimum for amorphous and disordered materials. The results show that the rotating lone pairs and vibrational motion are an effective mechanism to achieve ultralow thermal conductivity in crystalline materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Yu Xie, Jonathan Vandermause, Senja Ramakers, Nakib H. Protik, Anders Johansson, Boris Kozinsky
Summary: Machine learning interatomic force fields combine computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Bayesian active learning is a promising approach for efficient training of force fields. This study presents a general Bayesian active learning workflow that utilizes sparse Gaussian process regression and a high-performance approximate mapping to speed up the uncertainty calculation. The resulting model accurately captures pressure-induced phase transformations and outperforms existing models on vibrational and thermal properties. The active learning workflow can be applied to various material systems and accelerates computational understanding.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Takashi Hagiwara, Koichiro Suekuni, Pierric Lemoine, Carmelo Prestipino, Erik Elkaim, Andrew R. Supka, Rabih Al Rahal Al Orabi, Marco Fornari, Emmanuel Guilmeau, Bernard Raveau, Hikaru Saito, Philipp Sauerschnig, Michihiro Ohta, Yui Kanemori, Michitaka Ohtaki
Summary: Copper-based sulfide Cu(3)0Ti(6)Sb(2)S(32) with a colusite-like cubic structure is synthesized and characterized in this study. The electronic structure and vibrational properties are investigated using experiments and first-principles calculations. The design approach based on the pseudobinary composition is demonstrated to be a promising direction for the discovery of new copper-based sulfides with tunable transport properties.
CHEMISTRY OF MATERIALS
(2023)
Article
Multidisciplinary Sciences
Baptiste Lemaire, Yanhao Yu, Nicola Molinari, Haichao Wu, Zachary A. H. Goodwin, Friedrich Stricker, Boris Kozinsky, Joanna Aizenberg
Summary: The bioinspired liquid-based encapsulation strategy provides effective water protection, mechanical flexibility, durability, transparency, and self-cleaning for next-generation semiconductors and devices such as halide perovskites.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Physical
Norma Rivano, Nicola Marzari, Thibault Sohier
Summary: In this study, the theory for one-dimensional systems such as nanowires, nanotubes, and atomic and polymeric chains is developed to investigate the infrared and Raman characteristics. The research shows that the dielectric splitting collapses at the zone center in one-dimensional systems and is linked to the dielectric properties and radius of the materials.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Davide Grassano, Davide Campi, Antimo Marrazzo, Nicola Marzari
Summary: Quantum spin Hall insulators are a class of topological materials that possess unique properties, such as finite band gaps and gapless edge states. They are of great importance in fields such as electronics, spintronics, and quantum computing.
PHYSICAL REVIEW MATERIALS
(2023)
Review
Physics, Applied
Simon Batzner, Albert Musaelian, Boris Kozinsky
Summary: Deep learning has potential in accelerating atomistic simulations, but current models lack robustness, sample efficiency, and accuracy. Simon Batzner, Albert Musaelian, and Boris Kozinsky outline how leveraging the symmetry of Euclidean space can address these challenges.
NATURE REVIEWS PHYSICS
(2023)
Article
Chemistry, Physical
Marta S. S. Gusmao, Angsula Ghosh, Ilaria Siloi, Marco Fornari, Marco Buongiorno Nardelli
Summary: First-principles calculations were used to study the effect of chemical substitutions on the structural, electronic, and magnetic properties of lizardite clay. The results showed the versatility of lizardite clay in terms of its physical characteristics, which can be modified to significantly alter its transport properties. In particular, nickel-substituted lizardite was identified as a promising candidate for spintronic applications.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2022)
Article
Multidisciplinary Sciences
Anooja Jayaraj, Ilaria Siloi, Marco Fornari, Marco Buongiorno Nardelli
Summary: The study shows that the constant relaxation time approximation has limited validity, and temperature and energy dependent effects are important. The implementation of this model in PAOFLOW 2.0 has been successful in modeling band structures of various materials.
SCIENTIFIC REPORTS
(2022)
Article
Physics, Multidisciplinary
Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, Giovanni Pizzi
Summary: Using first-principles molecular dynamics, we have discovered the persistence of intrinsic off-centerings in the cubic paraelectric phase of BaTiO3. These off-centerings are inconsistent with commonly used atomic-scale modeling methods. By employing systematic symmetry analysis, we have constructed representative structural models and defined energetically and dynamically stable prototypes. These findings are of significance for the computational engineering of functional materials.
PHYSICAL REVIEW RESEARCH
(2022)
