Article
Engineering, Electrical & Electronic
Junshuai Chai, Hao Xu, Jinjuan Xiang, Yuanyuan Zhang, Shujing Zhao, Fengbin Tian, Jiahui Duan, Kai Han, Xiaolei Wang, Jun Luo, Wenwu Wang, Tianchun Ye
Summary: This work investigates the endurance characteristic of Si FeFET with Hf0.5Zr0.5O2 ferroelectric and proposes a fully CMOS-compatible method to improve endurance by inserting a thin HfOx layer at the Hf0.5Zr0.5O2/SiOx interface. Ab initio calculations confirm the effectiveness of HfOx insertion in increasing the formation energies of oxygen vacancies and suppressing their generation in the gate stacks, thereby improving endurance of Si FeFET.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2022)
Correction
Chemistry, Multidisciplinary
Kisung Chae, Andrew C. Kummel, Kyeongjae Cho
Summary: The correction for the interface models of hafnium-zirconium oxide with a semiconductor and metal aims to enhance the performance of ferroelectric devices, as studied by Kisung Chae and colleagues in Nanoscale Adv., 2021.
NANOSCALE ADVANCES
(2021)
Article
Materials Science, Ceramics
Chunhe Jiang, Kejiang Li, Mansoor Barati, Peimin Guo, Abdolkarim Danaei, Wang Liang, Jianliang Zhang
Summary: An in-depth understanding of the interaction mechanism between slag and graphite is crucial for efficient utilization of natural carbonaceous materials. By conducting experiments and extensive simulation studies, it was found that the interaction between CaO-Al2O3-SiO2 slags and graphite is strong, especially with increased CaO/SiO2 ratio. In the microstructure analysis, the migration of Si, Al, and O atoms and the presence of active sites on the graphite play significant roles in promoting interfacial interaction and the formation of new tetrahedral structures.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Mirine Leem, Deokjoon Eom, Heesoo Lee, Kwangwuk Park, Kwangsik Jeong, Hyoungsub Kim
Summary: In this study, HZO films were grown directly on single-crystalline MoS2 flakes using ALD with H2O or O3 oxidants. The O3-based ALD process oxidizes the MoS2 surface at the atomic layer level and facilitates the conformal deposition of an HZO film without surface treatment of MoS2. Annealing the O3-based HZO film significantly improves the ferroelectric properties, but also leads to diffusion of S, Hf, Zr, and O towards the Mo layer, reducing the weak HZO bonds.
APPLIED SURFACE SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Tiffany C. Kaspar, Qin Pang, Peter Sushko, Mark E. Bowden, Jinhui Tao, Bharat Gwalani, Matt Olszta, Mert Efe, Arun Devaraj, Aashish Rohatgi
Summary: Epitaxial thin film deposition stabilizes metastable orientation relationships between Cu and Cr, revealing kinetic constraints can lead to metastable interfacial structures. Initial layers of Cu(001) or Cr(001) grown epitaxially on MgO(001) suggest that controlling the substrate surface and deposition conditions play a key role in determining interfacial structures.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Lavanya Kunduru, N. Yedukondalu, S. C. Rakesh Roshan, Suresh Sripada, M. Sainath, Lars Ehm, John B. Parise
Summary: In this work, a pressure-induced martensitic phase transition for SrClF is reported, driven by the cooperative displacive nature of M, Cl, and F atoms under pressure.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Romain Botella, Andrey A. Kistanov
Summary: To date, vibrational simulation results have been mainly used as experimental support rather than predictive tools due to the discreteness of the simulated vibrational modes caused by quantization. In this study, we propose a method to combine outputs from ab initio simulations, such as the phonon density of states surrogate and peak intensities, to enable comparison with experimental data using machine learning. This work opens up possibilities for using simulated vibrational spectra to identify materials with defined stoichiometry, allowing for the separation of genuine vibrational features from morphological and defect-induced signals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Cezary Rapiejko, Dominik Mikusek, Bartlomiej Januszewicz, Krzysztof J. J. Kubiak, Tadeusz Pacyniak
Summary: The microstructure of AZ91 magnesium-aluminium alloy was refined by inoculating with zirconium. A zirconium content concentration of 0.3 wt% resulted in shortened solidification time and further refinement of the microstructure.
Article
Chemistry, Physical
Yuri Ito, Yuji Nakashima, Kenichi Okutsu, Motoyoshi Nakano, Fuminori Misaizu
Summary: The ultraviolet photodissociation processes of gas phase Mg+-NO complex were studied using both experiments and theoretical calculations. The experimental results showed the formation of Mg+ and NO+ ions, and the theoretical calculations explained the origin of these dissociation channels. The NO+ channel exhibited high anisotropy and a larger fraction of translational energy, while the Mg+ channel showed more isotropic angular distribution and less translational energy release.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hari P. Paudel, Ting Jia, Wissam A. Saidi, David J. Senor, Andrew M. Casella, Yuhua Duan
Summary: Zirconium alloys have the ability to capture and convert tritium, making them ideal materials for tritium-producing burnable absorber rods. This study used first-principles calculations to investigate the diffusion mechanism of tritium in pure and impure zirconium alloys containing low concentrations of tin. The presence of tin impurity was found to significantly reduce the diffusivity of tritium. The results provide valuable insights for further experimental investigations in nuclear technology.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Ceramics
D. R. Belichko, T. E. Konstantinova, A. Maletsky, G. K. Volkova, A. S. Doroshkevich, M. Lakusta, M. Kulik, A. A. Tatarinova, D. Mardare, C. Mita, N. Cornei
Summary: By studying the ZrO2-Y2O3-HfO2 (YSZ) system, it was found that the similarity in structure and properties between yttrium and hafnium oxides is not complete, with individual structural features being revealed in ternary systems.
CERAMICS INTERNATIONAL
(2021)
Article
Nanoscience & Nanotechnology
Nan Yang, Bo-Yu Liu, Fei Liu, Zhi-Wei Shan
Summary: Deformation twinning in magnesium can undergo cross-transition, involving prismatic-basal interface migration, to broaden the understanding of twinning mechanisms.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Physical
Stephen Hocker, Hansjoerg Lipp, Siegfried Schmauder, Alexander V. Bakulin, Svetlana E. Kulkova
Summary: The interfacial bonding of three different semi-coherent bcc-Fe(110)/graphene interfaces was investigated using density functional theory. The results showed that the interfacial adhesion can be understood from the electronic structure. The influence of single vacancies in graphene on the Fe(110) surfaces was also studied, and it was found that a single vacancy leads to a strong increase in interfacial adhesion.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Song Liu, Dianmin Zhang, Chuanjia Li, Dongli Li, Zhuanzhuan Zhou
Summary: The mechanism and origin of axial chirality in the (CpRh)-Rh-X(III)-catalyzed asymmetric dual C-H bond activation reaction were investigated using density functional theory calculations. The results showed that the rate-determining step in this reaction was the first alkyne migratory insertion, and the noncovalent interaction of the spiro-Cp ligand was responsible for the formation of axial chirality.
Article
Chemistry, Physical
Hugo Aramberri, M. Carmen Munoz, Jorge I. Cerda
Article
Nanoscience & Nanotechnology
Gabriel Sanchez-Santolino, Javier Tornos, David Hernandez-Martin, Juan I. Beltran, Carmen Munuera, Mariona Cabero, Ana Perez-Munoz, Jesus Ricote, Federico Mompean, Mar Garcia-Hernandez, Zouhair Sefrioui, Carlos Leon, Steve J. Pennycook, Maria Carmen Munoz, Maria Varela, Jacobo Santamaria
NATURE NANOTECHNOLOGY
(2017)
Article
Energy & Fuels
Juan Ignacio Beltran, Jingya Wang, Francisco Montero-Chacon, Yuwen Cui
Article
Multidisciplinary Sciences
A. Smirnov, J. I. Beltran, T. Rodriguez-Suarez, C. Pecharroman, M. C. Munoz, J. S. Moya, J. F. Bartolome
SCIENTIFIC REPORTS
(2017)
Article
Physics, Multidisciplinary
D. Hernandez-Martin, F. Gallego, J. Tornos, V Rouco, J. Beltran, C. Munuera, D. Sanchez-Manzano, M. Cabero, F. Cuellar, D. Arias, G. Sanchez-Santolino, F. J. Mompean, M. Garcia-Hernandez, A. Rivera-Calzada, S. J. Pennycook, M. Varela, M. C. Munoz, Z. Sefrioui, C. Leon, J. Santamaria
PHYSICAL REVIEW LETTERS
(2020)
Article
Nanoscience & Nanotechnology
V Rouco, F. Gallego, D. Hernandez-Martin, D. Sanchez-Manzano, J. Tornos, J. Beltran, M. Cabero, F. Cuellar, D. Arias, G. Sanchez-Santolino, F. J. Mompean, M. Garcia-Hernandez, A. Rivera-Calzada, M. Varela, M. C. Munoz, C. Leon, Z. Sefrioui, J. Santamaria
Summary: The research demonstrates that independent control of ferroelectric and oxygen vacancy switching in multiferroic interfaces allows for controlled inversion of interface spin polarization. This opens up new possibilities for the development of neuromorphic devices, where electronic responses are controlled by electrochemical degrees of freedom.
Article
Computer Science, Interdisciplinary Applications
Emanuel A. Martinez, Juan I. Beltran Finez, Flavio Y. Bruno
Summary: We introduce BinPo, an open-source Python code for computing electronic properties of two-dimensional electron systems based on relativistic density functional theory. The code features a Schrodinger-Poisson solver that obtains the self-consistent confining electrostatic potential energy term by integrating an electric field-dependent relative permittivity. It can compute band structures, energy slices, and other properties, and generate high-resolution figures. BinPo prioritizes ease-of-use, efficiency, readability, and modularity, making it suitable for reliable electronic structure simulations at low computational cost.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Alodia Orera, Funing Wang, Elias Ferreiro-Vila, Sonia Serrano-Zabaleta, Aitor Larranaga, Miguel A. Laguna-Bercero, Elizabeth C. Dickey, Francisco Rivadulla, M. Carmen Munoz, Angel Larrea
JOURNAL OF MATERIALS CHEMISTRY A
(2020)
Article
Materials Science, Multidisciplinary
Juan Ignacio Beltran, M. Carmen Munoz
Article
Materials Science, Multidisciplinary
H. Aramberri, M. C. Munoz
Article
Materials Science, Multidisciplinary
J. M. Pizarro, M. J. Calderon, J. Liu, M. C. Munoz, E. Bascones
Article
Materials Science, Multidisciplinary
C. M. Cepeda-Jimenez, J. I. Beltran, A. Hernando, M. A. Garcia, F. Yndurain, A. Zhilyaev, M. T. Perez-Prado