Article
Physics, Multidisciplinary
Ernesto Estrada
Summary: This paper proves that topological indices can serve as partition functions for molecules and proposes a statistical-mechanical theory to describe them. Molecular electronic properties are described using tight-binding Hamiltonians, and it is shown that these Hamiltonians can be simplified to symmetric ones. The theory is further validated by deriving various topological indices.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Anupam Bhattacharya, Vishal Bhardwaj, Meha Bhogra, B. K. Mani, Umesh Waghmare, Ratnamala Chatterjee
Summary: A first-principles theoretical characterization is presented for the electronic topology of the antiferromagnetic half-Heusler alloy DyPdBi, which is classified as a triple-point semimetal and a Weyl semimetal in two different magnetic states. The Berry curvature calculations show that the triple-point fermions exhibit a peak in the anomalous Hall conductivity, while the Weyl fermions do not. These two topologically distinct magnetic states can be switched and distinguished experimentally from anomalous Hall conductance.
Article
Chemistry, Physical
Bin Li, Hongqiang Chen, Jisheng Feng, Qiao Ma, Junhong Chen, Bo Ren, Shu Yin, Peng Jiang
Summary: The hydration reaction has a significant impact on the quality and performance of MgO-based products, and the problem lies in the surface hydration of MgO. By studying the adsorption and reaction of water molecules on the surface of MgO, the root cause of the problem can be understood.
Article
Materials Science, Multidisciplinary
Shuai Zhang, Shiyu Peng, Xi Dai, Hongming Weng
Summary: In this study, various nontrivial band topological states were discovered in Chevrel phase materials through first-principle calculations. Compounds with time-reversal symmetry exhibited different topological properties in different phases, and the change of A ions influenced the topological states and other properties.
Article
Materials Science, Multidisciplinary
Zhipeng Cao, Feng Tang, Di Wang, Xiangang Wan
Summary: A study identified a C-2 rotation anomaly in topological crystalline insulators (TCIs) and determined the positions of coexisting topological boundary states through calculations. Mirror and C-2 rotation protected surface states were demonstrated on specific surfaces, as well as C-2 protected hinge states between two side surfaces. The predicted TCI materials with C-2 rotation anomaly have diverse structures and chemical compositions, providing a good reference for future experimental studies.
Article
Physics, Multidisciplinary
Zhipeng Cao, Feng Tang, Di Wang, Xiangang Wan
Summary: The concept of topological crystalline insulators protected by crystallographic symmetries has been proposed for over ten years. Through first-principles calculations, researchers identified 67 mirror-protected TCIs and studied the corresponding topological surface states. Predicted mirror-protected TCIs are expected to provide a useful reference for experimentalists and promote realistic device applications.
NEW JOURNAL OF PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Bruno Focassio, Gabriel R. Schleder, Felipe Crasto de Lima, Caio Lewenkopf, Adalberto Fazzio
Summary: Through simulations, it was found that amorphous Bi2Se3 has a reduced energy gap and its stability is influenced by defective environments. Additionally, topologically trivial surface states similar to standard helical topological states were identified in amorphous Bi2Se3.
Article
Chemistry, Physical
Javier Carrasco, Andrey Golov
Summary: Atomistic-level understanding of ion migration mechanisms plays a key role in designing high-performance solid-state ion conductors. The topological analysis of procrystal electron density provides an efficient solution for the computational challenges faced in studying complex, low-symmetry structures.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Cheng Tang, Lei Zhang, Yalong Jiao, Chunmei Zhang, Stefano Sanvito, Aijun Du
Summary: By combining particle swarm optimization with first-principles calculations, a stable 2D polar half-metal, quintuple layered Co2Se3 monolayer, has been predicted. This material exhibits XY magnetism and out-of-plane piezoelectricity, showing multiferroic properties and great potential in advanced multiferroic applications.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Review
Materials Science, Multidisciplinary
Junwei Liu
Summary: This paper reviews the prediction and study of gapped topological materials using theoretical tools, focusing on WTe2-type quantum spin Hall insulators and SnTe-type topological crystalline insulators. Additionally, the effect of strain on topological materials and its implications for electronic properties and potential device applications are discussed.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Rafal Rechcinski, Marta Galicka, Mathias Simma, Valentine V. Volobuev, Ondrej Caha, Jaime Sanchez-Barriga, Partha S. Mandal, Evangelos Golias, Andrei Varykhalov, Oliver Rader, Guenther Bauer, Perla Kacman, Ryszard Buczko, Gunther Springholz
Summary: Structure inversion asymmetry is an inherent feature of quantum confined heterostructures with non-equivalent interfaces, leading to spin splitting of electron states and strong effects on electronic band structure, particularly prominent in topological insulators. The effect can be controlled and enhanced by modifying the surface conditions, affecting the spin splitting decisively depending on hybridization and quantum well width. The findings open up new possibilities for tuning such systems for device applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Mengying Wang, Mohammad Khazaei, Yoshiyuki Kawazoe, Yunye Liang
Summary: MXenes, a family of two-dimensional transition metal carbides and nitrides, exhibit tunable physical and chemical properties with potential applications in electronics and energy storage. Functionalization can modify their electronic structures, with OH-functionalized MXenes showing potential for nontrivial topological properties in stacked multilayers. This highlights the importance of controlling the topological characteristics of materials through their interlayer distances and energy-band inversions involving image potential states.
Article
Chemistry, Physical
Robert Hellmann, Christof Gaiser, Bernd Fellmuth, Tatjana Vasyltsova, Eckard Bich
Summary: New interatomic potential energy and interaction-induced polarizability curves were developed for ground-state neon atoms to predict various thermophysical properties accurately. The calculations, along with experimental analysis, led to highly precise predictions for neon's properties, surpassing available experimental data in accuracy.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Meng Ye, Xiangwei Jiang, Shu-Shen Li, Lin-Wang Wang
Summary: As electronic devices approach the atomic scale, studying quantum transport phenomenon becomes essential. A plane wave method for large-scale quantum transport calculations is proposed in this study, addressing computational challenges and demonstrating its feasibility for simulating systems with several thousand atoms on high performance computing platforms.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Physics, Applied
Seungjae Yoon, Gyuseung Han, Kun Hee Ye, Taeyoung Jeong, Cheol Seong Hwang, Jung-Hae Choi
Summary: The influence of in-plane strain on the dielectric constant of the Be0.25Mg0.75O rock salt superlattice is investigated through ab initio thermodynamics calculations. It is found that both the long apical Be-O bond and the apical Mg-O bonds contribute to an increase in the dielectric constant under in-plane compressive strain. Even under in-plane tensile strain, the presence of small Be ions can lead to an increase in the dielectric constant depending on their local position and interaction with O ions. Considering temperature and strain together, the study suggests that the Be0.25MgO0.75O superlattice under -2% in-plane compressive strain could have a high-? value of approximately 30.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
DongYu Wu, YunPeng Huang, Song Sun, JiaCheng Gao, ZhaoPeng Guo, HongMing Weng, Zhong Fang, Kun Jiang, ZhiJun Wang
Summary: This study finds that FeB2 monolayer has QBCPs that are not protected by rotation symmetry. Introducing Coulomb interactions leads to the instability of spinful QBCPs.
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
(2022)
Article
Physics, Multidisciplinary
W. L. Liu, X. Zhang, S. M. Nie, Z. T. Liu, X. Y. Sun, H. Y. Wang, J. Y. Ding, Q. Jiang, L. Sun, F. H. Xue, Z. Huang, H. Su, Y. C. Yang, Z. C. Jiang, X. L. Lu, J. Yuan, Soohyun Cho, J. S. Liu, Z. H. Liu, M. Ye, S. L. Zhang, H. M. Weng, Z. Liu, Y. F. Guo, Z. J. Wang, D. W. Shen
Summary: This letter provides direct evidence of the spontaneous ferromagnetism induced topological transition in soft ferromagnetic EuB6, and reveals the topological transition from paramagnetic state to ferromagnetic state.
PHYSICAL REVIEW LETTERS
(2022)
Editorial Material
Multidisciplinary Sciences
Simin Nie, Jia Chen, Changming Yue, Congcong Le, Danwen Yuan, Zhijun Wang, Wei Zhang, Hongming Weng
Article
Materials Science, Multidisciplinary
Zhaopeng Guo, Junze Deng, Yue Xie, Zhijun Wang
Summary: This work predicts that Ta2M3Te5 (M = Pd, Ni) monolayers can be 2D quadrupole topological insulators (QTIs) with second-order topology. The topological properties are determined by computing Stiefel-Whitney numbers and the unconventional nature is demonstrated through analysis of atomic band representations. These findings provide an important platform for realizing QTIs and exploring the interplay between topology and interactions.
NPJ QUANTUM MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Minghang Li, Hanqi Pi, Yunchi Zhao, Ting Lin, Qinghua Zhang, Xinzhe Hu, Changmin Xiong, Zhiyong Qiu, Lichen Wang, Ying Zhang, Jianwang Cai, Wuming Liu, Jirong Sun, Fengxia Hu, Lin Gu, Hongming Weng, Quansheng Wu, Shouguo Wang, Yunzhong Chen, Baogen Shen
Summary: Heat current in ferromagnets can produce a transverse electric voltage perpendicular to magnetization, known as the anomalous Nernst effect (ANE). ANE arises from large Berry curvature and density of states near the Fermi energy. It has advantages over the conventional longitudinal Seebeck effect in converting waste heat to electricity due to its unique transverse geometry. However, materials with giant ANE are still being explored.
ADVANCED MATERIALS
(2023)
Article
Crystallography
Xiaoqin Tan, Xinyi Guo, Yang Xue, Changqing Lin, Clas Persson, Dan Huang
Summary: Research shows that it is possible to modulate the band gap of Cu3SbS4 by sodium alloying, and the incorporation of sodium widens the gap. An alloy concentration of x approximately 0.64 yields the desired gap for absorbing solar light, leading to improved efficiency of solar cells.
JOURNAL OF CRYSTAL GROWTH
(2023)
Article
Chemistry, Multidisciplinary
ShengNan Zhang, Bo Xie, QuanSheng Wu, Jianpeng Liu, Oleg V. Yazyev
Summary: We propose chiral decomposition rules for twisted N + M multilayer graphene configurations, which include arbitrary stacking order and mutual twist. In the chiral limit at the magic angle, the low-energy bands of these systems consist of chiral pseudospin doublets energetically entangled with two flat bands per valley induced by the moire superlattice potential. Numerical calculations based on realistic parametrization support the analytic construction. We also demonstrate that vertical displacement fields can open energy gaps between the pseudospin doublets and the two flat bands, allowing the flat bands to carry nonzero valley Chern numbers. These findings provide guidelines for the rational design of topological and correlated states in generic twisted graphene multilayers.
Article
Chemistry, Multidisciplinary
Yonghe Liu, Hanqi Pi, Kenji Watanabe, Takashi Taniguchi, Genda Gu, Qiang Li, Hongming Weng, Quansheng Wu, Yongqing Li, Yang Xu
Summary: Interest in ZrTe5 has been renewed due to its potential for hosting topological electronic states and intriguing experimental discoveries. However, the mechanisms behind its unusual transport behaviors like the temperature-dependent resistivity peak and anomalous Hall effect remain controversial. In this study, high-quality ZrTe5 thin devices with dual-gate tunability and ambipolar field effects were obtained, allowing for a systematic study of the resistance peak and Hall effect at different doping densities and temperatures. The findings suggest a simplified two-band model to explain these experimental observations. This work resolves longstanding puzzles on ZrTe5 and could lead to the realization of novel topological states in the two-dimensional limit.
Article
Multidisciplinary Sciences
Chunyu Guo, A. Alexandradinata, Carsten Putzke, Amelia Estry, Teng Tu, Nitesh Kumar, Feng-Ren Fan, Shengnan Zhang, Quansheng Wu, Oleg V. Yazyev, Kent R. Shirer, Maja D. Bachmann, Hailin Peng, Eric D. Bauer, Filip Ronning, Yan Sun, Chandra Shekhar, Claudia Felser, Philip J. W. Moll
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Yong-Chang Lau, Junya Ikeda, Kohei Fujiwara, Akihiro Ozawa, Jiaxin Zheng, Takeshi Seki, Kentaro Nomura, Liang Du, Quansheng Wu, Atsushi Tsukazaki, Koki Takanashi
Summary: Magnetic Weyl semimetals exhibit chiral Weyl node pairs and large intrinsic anomalous Hall effect. This study demonstrates the potential of Dirac nodes in paramagnetic state for efficient spin current generation at room temperature via the spin Hall effect.
Article
Materials Science, Multidisciplinary
Xin-Yi Tang, Zhe Li, Feng Xue, Pengfei Ji, Zetao Zhang, Xiao Feng, Yong Xu, Quansheng Wu, Ke He
Summary: By using first-principles calculations, the magnetic and topological properties of XYBi2Te5 compounds (X, Y = Mn, Ni, V, Eu) were studied. The results show that these compounds have high magnetic ordering temperatures and nontrivial topological properties, with NiVBi2Te5 showing practical application potential.
Article
Materials Science, Multidisciplinary
Xuecong Ji, Jiacheng Gao, Changming Yue, Zhijun Wang, Hua Wu, Xi Dai, Hongming Weng
Summary: In this paper, we theoretically propose that a single layer of CrCl2 (pyrazine) (2) might realize various interaction-driven states based on the quadratic band crossing points (QBCPs) protected by C-4 symmetry. By introducing short-range density-density type repulsion interactions into this system, we have found different phases including the staggered chiral flux state manifesting the quantum anomalous Hall (QAH) effect, the site-nematic insulator, and the site-nematic Dirac semimetal state. The QAH state is robust against perturbations breaking the QBCP but it is weakened by increasing temperature. The tunability of the metal-organic framework by changing the transition-metal elements might improve the gap size and stability of this interaction-induced QAH state.
Article
Chemistry, Physical
Dan Huang, Changqing Lin, Yang Xue, Shiyou Chen, Yu-Jun Zhao, Clas Persson
Summary: In this paper, the electronic structure and defect properties of the promising absorber Cu3SbS4 have been studied by first-principles calculations. The suitable preparation conditions for Cu3SbS4 as an absorber are proposed, and isovalent element alloying is demonstrated to be an effective way to improve the material properties by increasing the gap energy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Jiacheng Gao, Zhaopeng Guo, Hongming Weng, Zhijun Wang
Summary: The study of magnetic topological materials is of great interest for realizing novel topological phases and pursuing potential applications in low-energy consumption spintronics. In this research, starting from the theory of nonmagnetic topological quantum chemistry, the researchers obtained irreducible (co)representations and compatibility relations in momentum space and constructed a complete list of magnetic band (co)representations in real space. They also developed symmetry indicators (SIs) to diagnose topological magnetic materials and identified numerous magnetic topological candidates through spin-polarized calculations.
Article
Materials Science, Multidisciplinary
Yang Li, Kimball A. Milton, Iver Brevik, Oleksandr Malyi, Priyadarshini Thiyam, Clas Persson, Drew F. Parsons, Mathias Bostrom
Summary: Recently, the premelting and formation of ice due to the Casimir-Lifshitz interaction have been generalized to various practical scenarios, resulting in new physical insights and possibilities for applications. This study revisits and extends previous analyses by considering the influence of material properties, such as electrical permittivity and permeability, on the Casimir-Lifshitz energies and forces.
Article
Computer Science, Interdisciplinary Applications
Usman Riaz, E. Seegyoung Seol, Robert Hager, Mark S. Shephard
Summary: The accurate representation and effective discretization of a problem domain into a mesh are crucial for achieving high-quality simulation results and computational efficiency. This work presents recent developments in extending an automated tokamak modeling and meshing infrastructure to better support the near flux field following meshing requirements of the XGC Gyro-kinetic Code.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie
Summary: This article presents a workflow for practical calculations of electron-phonon coupling and includes the effect of many-electron correlations using GW perturbation theory. The workflow combines different software packages to enable accurate calculations at the level of quasiparticle band structures.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Akihiro Koide, Sara Rabouli, Pierre Le Meur, Sylvain Tricot, Philippe Schieffer, Didier Sebilleau, Calogero R. Natoli
Summary: We present the MsSpec Atomic Scattering Amplitude Package (MASAP), which includes a computation program and a graphical interface for generating atomic scattering amplitude (ASA). The study investigates the applicability of plane wave (PW) and curved spherical wave (SW) scattering in describing electron propagation. The results show that the imaginary part of the optical potential enhances the elastic scattering in the forward direction but causes damping effects in other directions.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
A. Bagci, Gustavo A. Aucar
Summary: The electron repulsion integrals over Slater-type orbitals with non-integer principal quantum numbers are investigated in this study. These integrals are important in calculations of many-electron systems. New relationships free from hyper-geometric functions are derived to simplify the calculations. With the use of auxiliary functions and straightforward recurrence relationships, these integrals can be efficiently computed, providing initial conditions for the evaluation of expectation values and potentials.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Andrzej Daniluk
Summary: RHEED_DIFF_2D is an open-source software for qualitative numerical simulations of RHEED oscillation intensity changes with layer deposition, used for interpreting heteroepitaxial structures under different scattering crystal potential models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Niklas Kuehl, Hendrik Fischer, Michael Hinze, Thomas Rung
Summary: The article presents a strategy and algorithm for simulation-accompanying, incremental Singular Value Decomposition (SVD) for time-evolving, spatially parallel discrete data sets. The proposed method improves computational efficiency by introducing a bunch matrix, resulting in higher accuracy and practical applicability.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jose M. Rodriguez-Borbon, Xian Wang, Adrian P. Dieguez, Khaled Z. Ibrahim, Bryan M. Wong
Summary: This paper presents an open-source software package called TRAVOLTA for massively parallelized quantum optimal control calculations on GPUs. The TRAVOLTA package is an improvement on the previous NIC-CAGE algorithm and incorporates algorithmic improvements for faster convergence. Three different variants of GPU parallelization are examined to evaluate their performance in constructing optimal control fields in various quantum systems. The benchmarks show that the GPU-enhanced TRAVOLTA code produces the same results as previous CPU-based algorithms but with a speedup of more than ten times. The GPU enhancements and algorithmic improvements allow large quantum optimal control calculations to be efficiently executed on modern multi-core computational hardware.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Weijie Hua
Summary: This work introduces a program called MCNOX for computing and analyzing ultrafast nonlinear X-ray spectra. It is designed for cutting-edge applications in photochemistry/photophysics enabled by X-ray free-electron lasers and high harmonic generation light sources. The program can calculate steady-state X-ray absorption spectroscopy and three types of ultrafast nonlinear X-ray spectra, and it is capable of identifying major electronic transitions and providing physical and chemical insights from complex signals.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Leandro Benatto, Omar Mesquita, Lucimara S. Roman, Rodrigo B. Capaz, Graziani Candiotto, Marlus Koehler
Summary: Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software for studying the dynamics of photoexcited states at the interface between organic semiconductors. It provides important information on organic photovoltaic and photothermal devices and calculates transfer rates and quenching efficiency.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Dongming Li, James Kestyn, Eric Polizzi
Summary: This study introduces a practical and efficient approach to calculate the all-electron full potential band structure in real space using a finite element basis. Instead of the k-space method, this method solves the Kohn-Sham equation self-consistently within a larger finite system enclosing the unit-cell. Non-self-consistent calculations are then performed in the Brillouin zone to obtain the band structure results, which are found to be in excellent agreement with the pseudopotential k-space method. Furthermore, the study successfully observes the band bending of core electrons.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
R. Kleiber, M. Borchardt, R. Hatzky, A. Koenies, H. Leyh, A. Mishchenko, J. Riemann, C. Slaby, J. M. Garcia-Regana, E. Sanchez, M. Cole
Summary: This paper describes the current state of the EUTERPE code, focusing on the implemented models and their numerical implementation. The code is capable of solving the multi-species electromagnetic gyrokinetic equations in a three-dimensional domain. It utilizes noise reduction techniques and grid resolution transformation for efficient computation. Additionally, various hybrid models are implemented for comparison and the study of plasma-particle interactions. The code is parallelized for high scalability on multiple CPUs.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Pengliang Yang
Summary: This paper presents an open source software called SMIwiz, which combines seismic modelling, reverse time migration, and full waveform inversion into a unified computer implementation. SMIwiz supports both 2D and 3D simulations and provides various computational recipes for efficient calculation. Its independent processing and batchwise job scheduling ensure scalability, and its viability is demonstrated through applications on benchmark models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Christian Tantardini, Miroslav Ilias, Matteo Giantomassi, Alexander G. Kvashnin, Valeria Pershina, Xavier Gonze
Summary: Material discovery has been an active research field, and this study focuses on developing pseudopotentials for actinides and super-heavy elements. These pseudopotentials are crucial for accurate first-principles calculations and simulations.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
S. Blanes, F. Casas, C. Gonzalez, M. Thalhammer
Summary: This paper explores the extension of modified potential operator splitting methods to specific classes of nonlinear evolution equations. Numerical experiments confirm the advantages of the proposed fourth-order modified operator splitting method over traditional splitting methods in dealing with Gross-Pitaevskii systems.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Siegfried Kaidisch, Thomas U. Hilger, Andreas Krassnigg, Wolfgang Lucha
Summary: Motivated by a use case in theoretical hadron physics, this paper revisits an application of a pole-sum fit to dressing functions of a confined quark propagator. Specifically, it investigates approaches to determine the number and positions of singularities closest to the origin for a function known numerically on a specific grid on the positive real axis. Comparing the efficiency of standard techniques to a pure artificial-neural-network approach and a combination of both, it finds that the combined approach is more efficient. This approach can be applied to similar situations where the positions of poles need to be estimated quickly and reliably from real-axis information alone.
COMPUTER PHYSICS COMMUNICATIONS
(2024)