Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Vladimir V. Shnitov, Maxim K. Rabchinskii, Maria Brzhezinskaya, Dina Yu Stolyarova, Sergey Pavlov, Marina Baidakova, Aleksandr Shvidchenko, Vitaliy A. Kislenko, Sergey A. Kislenko, Pavel N. Brunkov
Summary: This study examines the engineering of 2D materials' electronic structure, focusing on how the introduction of functional groups affects the valence band. Core-level spectroscopy methods and density functional theory modeling are used to reveal the modification of graphene's valence band upon derivatization, with a proposed empirical approach to analyze and predict these effects. The results provide insight into band structure engineering of graphene derivatives and the mechanisms underlying the alteration of 2D materials' valence band structure upon derivatization.
Article
Materials Science, Multidisciplinary
Paul Worm, Motoharu Kitatani, Jan M. Tomczak, Liang Si, Karsten Held
Summary: In this study, a bilayer structure of Ba2CuO3+y was revealed using density-functional theory and dynamical mean-field theory. It was found that interlayer self-doping leads to a quasi-one-dimensional band with strong nesting and antiferromagnetic fluctuations, possibly responsible for the superconductivity in Ba2CuO3+y.
Article
Chemistry, Physical
Guorui Xiao, Siqi Wu, Baizhuo Li, Bin Liu, Jifeng Wu, Yanwei Cui, Qinqing Zhu, Guang-han Cao, Zhi Ren
Summary: ThIr2 is a weak coupling type-II superconductor with a fully isotropic superconducting gap. Electronic correlation is suggested to be important in ThIr2 based on its specific heat coefficient, upper critical field, Ginzburg-Laudau parameter, Wilson ratio, and Kadowaki-Woods ratio. The valence band states in ThIr2 are dominated by Ir-5d orbitals, with significant hybridizations with Ir-6p, Th-6d, and 7p orbitals at the Fermi level.
Article
Physics, Multidisciplinary
Qile Li, Jackson S. Smith, Yuefeng Yin, Chutian Wang, Mykhailo Klymenko, Jared H. Cole, Nikhil Medhekar
Summary: Bismuth, with its unique properties, has been used as a prototype material to study topological electronic structures. By developing tight-binding models based on first-principles calculations, it has been shown that these models can accurately reproduce the electronic and topological features of two-dimensional bismuth allotropes. The models provide insight into the physical origin of novel band topology and perturbation effects in bismuth allotropes, serving as a starting point for exploring electron/spin transport and electromagnetic response in low-dimensional topological devices.
NEW JOURNAL OF PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Sirak M. Mekonen, Chang -Jong Kang, Dipanjan Chaudhuri, David Barbalas, Sheng Ran, Gabriel Kotliar, Nicholas P. Butch, N. P. Armitage
Summary: This paper investigates the normal state electronic structure of the newly discovered superconductor UTe2. The MIR peak observed in the optical conductivity is attributed to interband transitions involving a narrow U 5 f feature. Experimental data shows the presence of low-energy Kondo resonance above the onset of superconductivity, implicating heavy electrons in the formation of the superconducting state.
Article
Materials Science, Multidisciplinary
M. Naumann, P. Mokhtari, Z. Medvecka, F. Arnold, M. Pillaca, S. Flipo, D. Sun, H. Rosner, A. Leithe-Jasper, P. Gille, M. Baenitz, E. Hassinger
Summary: The electronic structure of as-grown samples of unfilled skutterudite CoSb3 was characterized in this study, comparing samples grown in different ways. The measurements showed that all samples are metallic with small growth-dependent hole doping, and quantum oscillations confirmed the calculated band structure. This compound is suitable for investigating topological states under strain.
Article
Materials Science, Multidisciplinary
Hyo-Sun Jin, Warren E. Pickett, Kwan-Woo Lee
Summary: First-principles investigations on the high-temperature superconducting system Ba2CuO3+delta, with a focus on oxygen ordering effects, reveal unique electronic and magnetic properties such as stretched Cu-plane oxygen distances and shortened Cu-apical oxygen separations. The system with strongly one-dimensional Cu-O-P chain structure shows 1D Fermi surfaces and antiferromagnetic chains. The energetically preferred structure for the superconducting phase involves a doubled bilayer structure with alternating Cu-O-P chains and Cu3O4 ladders.
Article
Chemistry, Physical
Muhammad Rizwan Khan, Harshan Reddy Gopidi, Mateusz Wlazlo, Oleksandr I. Malyi
Summary: Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, using La3Te4 as an example, we demonstrate that in n-type gapped metals with a large internal gap, Fermi-level instability can lead to a decrease in the formation energy for acceptor defects. This unique self-doping mechanism allows the stabilization of various off-stoichiometric La3-xTe4 compounds with different electronic properties, and synthesis conditions can be controlled to achieve specific functionalities.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Maxim K. Rabchinskii, Vladimir V. Shnitov, Maria Brzhezinskaya, Marina V. Baidakova, Dina Yu. Stolyarova, Sergey A. Ryzhkov, Svyatoslav D. Saveliev, Alexander V. Shvidchenko, Denis Yu. Nefedov, Anastasiia O. Antonenko, Sergey V. Pavlov, Vitaliy A. Kislenko, Sergey A. Kislenko, Pavel N. Brunkov
Summary: The derivatization of graphene has attracted significant attention for its potential applications in catalysis, sensing, and energy harvesting by engineering its band structure. The identification of specific functional groups and their effects on graphene's electronic structure remains a complex question. In this study, an advanced fingerprinting technique using core-level methods was proposed to accurately identify and quantify the epoxide and hydroxyl groups on the graphene layers. Experimental and theoretical results revealed the modification of graphene's valence band and the appearance of localized states related to the introduced functionalities. These findings advance the understanding of the contribution of epoxide and hydroxyl groups to the core-level spectra and band structure of graphene derivatives, enabling the engineering of graphene's physical properties through functionalization.
Article
Chemistry, Multidisciplinary
Lili Xu, Haifeng Zheng, Bo Xu, Gaoyu Liu, Shengli Zhang, Haibo Zeng
Summary: We propose a strategy to inhibit nonradiative recombination in the hole transport layer (HTL) by introducing electron-donating groups to enhance conjugation effect and electron cloud density in 2D triphenylamine polymers. Nonadiabatic molecular dynamics calculations confirm that conjugated systems with electron-donating groups exhibit smaller energy level oscillation compared to those with electron-absorbing groups. Further investigation reveals that the introduction of low-frequency phonons in electron-donating group systems shortens nonadiabatic coupling and inhibits nonradiative recombination. These electron-donating groups can decrease the valence band maximum of 2D polymers and promote hole transport. Our study presents a new design strategy to suppress nonradiative recombination in HTL for efficient perovskite optoelectronics.
Article
Chemistry, Physical
Nitul S. Rajput, Hionsuck Baik, Jin-You Lu, Srinivasa Reddy Tamalampudi, Raman Sankar, Amal Al Ghaferi, Matteo Chiesa
Summary: The study reveals the unique complexity of the quasi-periodic structure of SnTiS3 misfit compound using advanced electron microscopy techniques. It provides important insights for designing nanoengineered heterojunction compound devices or for theoretical studies.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Multidisciplinary
Katerina P. Hilleke, Eva Zurek
Summary: The study explains the structure and stability of metal hydride phases using Density Functional Theory-Chemical Pressure (DFT-CP) method, revealing the reasons why certain elements adopt specific structure types and how internal pressure leads to the opening of H-24 polyhedra. The stability of phases is enhanced by filling the shared hydrogen network with additional atoms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Nanoscience & Nanotechnology
Lili Xu, Wenhan Zhou, Wenqiang Liu, Xinyan Xia, Gaoyu Liu, Tingting Guo, Ziyu Hu, Zhi Li, Shengli Zhang
Summary: A new class of 2D materials, named GaGeX, consisting of outer GaX layers and inner germanene, has been discovered. These materials exhibit a unique band gap trend and have superior mobility, especially in GaGeTe.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Multidisciplinary
Mattia Trama, Vittorio Cataudella, Carmine Antonio Perroni, Francesco Romeo, Roberta Citro
Summary: The electronic structure of the (111) LaAlO3/SrTiO3 interface was calculated using a tight binding supercell approach. The confinement potential at the interface was evaluated through the iterative solution of a discrete Poisson equation. Local Hubbard electron-electron terms were included at the mean-field level within a fully self-consistent procedure. The calculation accurately described the formation of a two-dimensional electron gas near the interface due to quantum confinement and showed agreement with experimental results.
Article
Materials Science, Multidisciplinary
Maria J. Calderon, Elena Bascones
NPJ QUANTUM MATERIALS
(2020)
Article
Physics, Condensed Matter
Raquel Fernandez-Martin, Maria J. Calderon, Laura Fanfarillo, Belen Valenzuela
Summary: The analysis reveals that the orbital matching between the hole and electron pockets is the key parameter determining the momentum dependence and hierarchy of superconducting gaps in iron-based superconductors, rather than the common nesting scenario of Fermi surface matching.
Article
Materials Science, Multidisciplinary
Pablo Rodriguez-Lopez, Dai-Nam Le, Maria J. Calderon, Elena Bascones, Lilia M. Woods
Summary: Twisted bilayered graphenes at magic angles exhibit long ranged periodicity and short ranged periodicity, providing a fertile ground for novel states arising from electronic correlations. The Casimir force can serve as a platform to study the macroscopic manifestations of quantum effects in these systems, and can be used to probe anisotropy in nematic states and identify topologically nontrivial phases in magic angle TBGs.
Article
Multidisciplinary Sciences
Anushree Datta, M. J. Calderon, A. Camjayi, E. Bascones
Summary: In this study, the authors demonstrate that cascades in twisted bilayer graphene can be observed without the need for symmetry-breaking transitions, using a combination of dynamical mean-field theory and Hartree calculations.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
M. J. Calderon, A. Camjayi, E. Bascones
Summary: Photocurrent experiments on aligned ABC trilayer graphene with hexagonal boron nitride (hBN) support the existence of a Mott insulating state at half filling. Using dynamical mean-field theory, it is shown that at experimentally relevant interaction values, significant spectral weight transfer occurs due to the alignment with hBN, impacting the electronic properties. The intramoire unit cell interactions promote an antiferromagnetic state close to the Mott transition.
Article
Materials Science, Multidisciplinary
M. J. Calderon, E. Bascones
Article
Materials Science, Multidisciplinary
Cameron King, Joshua S. Schoenfield, M. J. Calderon, Belita Koiller, Andre Saraiva, Xuedong Hu, HongWen Jiang, Mark Friesen, S. N. Coppersmith
Article
Physics, Multidisciplinary
J. M. Pizarro, M. J. Calderon, E. Bascones
JOURNAL OF PHYSICS COMMUNICATIONS
(2019)
Article
Materials Science, Multidisciplinary
Raquel Fernandez-Martin, Laura Fanfarillo, Lara Benfatto, Belen Valenzuela
