Article
Physics, Multidisciplinary
Hong Jian Zhao, Xinran Liu, Yanchao Wang, Yurong Yang, Laurent Bellaiche, Yanming Ma
Summary: This study proposes a new paradigm for harnessing electronic spin in centrosymmetric antiferromagnets by controlling it with an electric field through the Zeeman spin splitting effect. By symmetry analysis, 21 centrosymmetric magnetic point groups that accommodate such an effect were identified, and two materials were predicted to be excellent candidates. The electronic spin magnetization associated with the splitting energy levels can be switched by reversing the electric field.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
M. Pardo-Sainz, A. Toshima, G. Andre, J. Basbus, G. J. Cuello, V. Laliena, T. Honda, T. Otomo, K. Inoue, Y. Hosokoshi, Y. Kousaka, J. Campo
Summary: The nuclear and magnetic structure of the spinel MnCr2O4 is studied through magnetization, specific heat, and neutron diffraction experiments. A new magnetic phase is discovered below 18 K under a reductive atmosphere, which has not been reported previously. The competitions among different exchange interactions in the system provide a possible explanation for the observed different magnetic ground states. The symmetry of the nuclear and magnetic structures is determined using the magnetic superspace group formalism. The presence of transverse conical magnetic structures allows for multiferroicity in this compound, and the electric polarization direction is determined for each magnetic phase.
Article
Materials Science, Multidisciplinary
Karma Tenzin, Arunesh Roy, Homayoun Jafari, Bruno Banas, Frank T. Cerasoli, Mihir Date, Anooja Jayaraj, Marco Buongiorno Nardelli, Jagoda Slawinska
Summary: Studies on structure-property relationships in spintronics are crucial for designing materials with specific roles in devices. In this study, we investigate the connection between crystal symmetry and the geometry of the Rashba-Edelstein effect (REE) that leads to spin accumulation. By performing a symmetry analysis for 230 crystallographic space groups, we identify material classes that can host conventional or collinear REE. Our findings highlight the importance of crystal symmetry and geometry in understanding and manipulating REE in spintronics devices.
Article
Computer Science, Interdisciplinary Applications
Mikel Iraola, Juan L. Manes, Barry Bradlyn, Matthew K. Horton, Titus Neupert, Maia G. Vergniory, Stepan S. Tsirkin
Summary: We present IrRep, a Python code that calculates the symmetry eigenvalues and irreducible representations of electronic Bloch states in crystalline solids. IrRep can take as input bandstructures computed with various Density Functional Theory codes and is applicable to a wide range of space groups and double groups. With its flexible structure, IrRep is particularly suitable for interface with other plane-waves based codes.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
H. Ge, C. J. Huang, Q. Zhang, N. Zhao, J. Yang, L. Wang, Y. Fu, L. Zhang, Z. M. Song, T. T. Li, F. Ding, J. B. Xu, Y. F. Zhang, X. Tong, S. M. Wang, J. W. Mei, A. Podlesnyak, L. S. Wu, Gang Chen, J. M. Sheng
Summary: This study investigates the magnetic-field-temperature phase diagram of a newly synthesized honeycomb lattice magnet TmNi3Al9. The experimental data reveals different magnetic regions and enhancement of quantum spin fluctuations. The study also discusses the Ising nature of the local moments and their coupling to itinerant electrons.
Article
Materials Science, Multidisciplinary
Koki Shinada, Robert Peters
Summary: We propose a fully quantum-mechanical formalism for the temperature-gradient-induced orbital magnetoelectric effect in systems without spatial inversion symmetry, P, and time-reversal symmetry T. The effect consists of two parts, i.e., an extrinsic part and an intrinsic part. By introducing a correction from the orbital magnetic quadrupole moment for the intrinsic part, we avoid unphysical divergence at zero temperature and satisfy the Mott relation. We also provide a classification table for the intrinsic and extrinsic effects based on the magnetic point group. Moreover, we analyze the intrinsic part in a PT-symmetric model exhibiting an orbital magnetization order and demonstrate the enhancement near Dirac points.
Article
Chemistry, Inorganic & Nuclear
Tianyu Zhu, Suheon Lee, Xinan Zhang, Haoming Yang, Yong Jin, Yanling Jin, Kwang-Yong Choi, Minfeng Lu
Summary: Three new alkali-metal manganese fluoride selenates were prepared through hydrothermal redox reactions, exhibiting different crystalline structures and magnetic behaviors.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Kenta Kimura, Naoki Yagi, Shunsuke Hasegawa, Masato Hagihala, Atsushi Miyake, Masashi Tokunaga, Huibo Cao, Takatsugu Masuda, Tsuyoshi Kimura
Summary: The study demonstrates that Mn3Ta2O8 is a new linear magnetoelectric material with properties of magnetic field-induced electric polarization and antiferroelectric-like transition. This material offers an opportunity to investigate the physics associated with complicated interactions between magnetic (spin) and electric dipole degrees of freedom.
INORGANIC CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Bingrui Peng, Hongming Weng, Chen Fang
Summary: The study presents a unified framework for constructing and classifying topological crystalline superconductors using the wire construction method in real space, assembling one-dimensional topological superconductor modules protected by on-site symmetries. It discusses how the resulting two-dimensional TCSCs by wire construction are characterized by anomalous boundary states. This method provides a real-space picture for TCSCs compared to momentum-space pictures.
Article
Physics, Applied
Duong-Nguyen Nguyen, Hieu-Chi Dam
Summary: We investigated the correlation between geometrical information, stability, and magnetization of SmFe 12-based structures using machine learning and first-principle calculation. A pool of structures was created for every population using the sub-symmetry perturbation method. The most potential stability structures were ranked using an embedded orbital field matrix representation and Gaussian process predictor. The investigation revealed a parabolic dependence between formation energy and magnetization and identified a high magnetization structure with similar formation energy to the most stable structures in the family.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Fei Gao, Hong-Liang Wang, Meiyan Cui, Weijun Ren, Chin-Wei Wang, S. Yano, Xinzhi Liu, Zhangzhen He, Bing Li, Zhidong Zhang
Summary: In this study, we investigated the crystal structure, magnetic properties, and electrical- and magnetotransport properties of the rare-earth transition-metal compound Pr2PdAl7Ge4. We determined its Neel temperature and observed a magnetic-field-induced antiferromagnetic to ferromagnetic transition. Our neutron powder diffraction experiments revealed an unusual noncollinear commensurate antiferromagnetic structure for Pr2PdAl7Ge4.
Article
Chemistry, Multidisciplinary
Vladislav V. Klepov, Kristen A. Pace, Anna A. Berseneva, Justin B. Felder, Stuart Calder, Gregory Morrison, Qiang Zhang, Melanie J. Kirkham, David S. Parker, Hans-Conrad zur Loye
Summary: The study investigated the magnetism of CsMn2+Mn3+F6 compound and found a magnetic transition at 24.1 K. The magnetic structure of CsMn2F6 was determined using powder neutron diffraction, revealing successive long-range ordering of Mn2+ and Mn3+ sites, accompanied by a second transition. The role and strength of magnetic exchange interactions were characterized using DFT calculations.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Gemma de la Flor, Bernd Souvignier, Gotzon Madariaga, Mois Aroyo
Summary: The section of the Bilbao Crystallographic Server dedicated to subperiodic groups provides crystallographic and Brillouin-zone databases for layer groups, aiding in the study of their symmetry properties and classification of their irreducible representations.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Article
Materials Science, Multidisciplinary
Martin Gutierrez-Amigo, Maia G. Vergniory, Ion Errea, J. L. Manes
Summary: Using group theory, topological quantum chemistry, first-principles, and Monte Carlo calculations, we investigate the topology of the 2D buckled honeycomb lattice phonon spectra. We find that there are eleven distinct phases, five of which are guaranteed to have nontrivial topology according to topological quantum chemistry. By adding four more phases identified as topological using Wilson loops in an analytical model, we obtain a total of nine topological phases. However, when we compute the ab initio phonon spectra for Si, Ge, P, As, and Sb in this structure, we find that all of the crystals lie in a trivial phase. Monte Carlo calculations reveal the physical difficulties in realizing topological phonon phases in real materials with this crystal structure.
Article
Biochemistry & Molecular Biology
Gabriel Cretin, Tatiana Galochkina, Yann Vander Meersche, Alexandre G. de Brevern, Guillaume Postic, Jean-Christophe Gelly
Summary: Understanding the functions and origins of proteins requires dissecting them into independent fragments, with structural domains being the typical level of analysis. SWORD2 is a web server that helps to explore protein structures by decomposing them into hierarchical protein units. It provides relevant substructures and can be useful for both biologists and bioinformaticians studying proteins.
NUCLEIC ACIDS RESEARCH
(2022)
Article
Multidisciplinary Sciences
M. G. Vergniory, L. Elcoro, Claudia Felser, Nicolas Regnault, B. Andrei Bernevig, Zhijun Wang
Article
Chemistry, Multidisciplinary
Noelia De La Pinta, Paul Benjamin Klar, Tomasz Breczewski, Gotzon Madariaga
CRYSTAL GROWTH & DESIGN
(2020)
Article
Multidisciplinary Sciences
Zhi-Da Song, Luis Elcoro, B. Andrei Bernevig
Review
Chemistry, Medicinal
Bernabe Ortega-Tenezaca, Viviana Quevedo-Tumailli, Harbil Bediaga, Jon Collados, Sonia Arrasate, Gotzon Madariaga, Cristian R. Munteanu, M. Natalia D. S. Cordeiro, Humbert Gonzalez-Diaz
CURRENT TOPICS IN MEDICINAL CHEMISTRY
(2020)
Article
Mineralogy
Koichi Momma, Takuji Ikeda, Toshiro Nagase, Takahiro Kuribayashi, Chibune Honma, Katsumi Nishikubo, Naoki Takahashi, Masayuki Takada, Yoshitaka Matsushita, Ritsuro Miyawaki, Satoshi Matsubara
MINERALOGICAL MAGAZINE
(2020)
Article
Physics, Multidisciplinary
Dumitru Calugaru, Aaron Chew, Luis Elcoro, Yuanfeng Xu, Nicolas Regnault, Zhi-Da Song, B. Andrei Bernevig
Summary: A new theoretical technique is introduced for identifying materials with flat bands and constructing perfectly flat bands. The study shows that these flat bands can lead to exotic phases and special properties, and are useful for investigating strong electron interactions.
Article
Multidisciplinary Sciences
Luis Elcoro, Benjamin J. Wieder, Zhida Song, Yuanfeng Xu, Barry Bradlyn, B. Andrei Bernevig
Summary: The authors extended Topological Quantum Chemistry to magnetic space groups, forming a complete theory of band topology in magnetic and nonmagnetic crystalline solids. They derived small corepresentations, momentum stars, compatibility relations, and magnetic elementary band corepresentations for 1,421 magnetic space groups, and identified symmetry-based indicators of electronic band topology.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Gemma de la Flor, Bernd Souvignier, Gotzon Madariaga, Mois Aroyo
Summary: The section of the Bilbao Crystallographic Server dedicated to subperiodic groups provides crystallographic and Brillouin-zone databases for layer groups, aiding in the study of their symmetry properties and classification of their irreducible representations.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
(2021)
Review
Nanoscience & Nanotechnology
Benjamin J. Wieder, Barry Bradlyn, Jennifer Cano, Zhijun Wang, Maia G. Vergniory, Luis Elcoro, Alexey A. Soluyanov, Claudia Felser, Titus Neupert, Nicolas Regnault, B. Andrei Bernevig
Summary: Solid-state materials have become a platform for exploring and manipulating topological phases, with the discovery of topological materials advancing rapidly from topological insulators and semimetals to higher-order topological crystalline insulators. Through the application of topological quantum chemistry and related methods, a large number of stoichiometric, solid-state, nonmagnetic materials have been found to possess topological properties. In the future, the identification and manipulation of topological phases in new materials can be further explored through the use of topological phase indicators.
NATURE REVIEWS MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Rumpa Pal, Christian Jelsch, Koichi Momma, Simon Grabowsky
Summary: A new cocrystal hydrate of gallic acid with pyrazine was obtained and characterized by single crystal X-ray diffraction, with experimental charge density analysis revealing the characteristics of pi-holes at the carboxyl C atom. The study presents a comparison between XWR and MEM experimental electron-density determination.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ginga Kitahara, Akira Yoshiasa, Makoto Tokuda, Massimo Nespolo, Hidetomo Hongu, Koichi Momma, Ritsuro Miyawaki, Kazumasa Sugiyama
Summary: This study presents the structure refinement and XANES study of krennerite and sylvanite, two gold-silver-tellurides, and compares them with the prototype structure of calaverite. It is found that krennerite and sylvanite do not exhibit any modulation, unlike calaverite, which is attributed to the presence of relatively strong Te-Te bonds in the former minerals.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ruben Gil-Garcia, Gotzon Madariaga, Alondra Jimenez-Perez, Ignacio Herran-Torres, Adrian Gago-Gonzalez, Maria Ugalde, Vaidas Januskaitis, Joaquin Barrera-Garcia, Maite Insausti, Maria S. Galletero, Joaquin Borras, Jose Vicente Cuevas, Rosa Pedrido, Patricia Gomez-Saiz, Luis Lezama, Javier Garcia-Tojal
Summary: The use of perchlorate ancillary ligands demonstrates the structural diversity of thiosemicarbazone copper(II) systems. Different types of compounds, including multi-nuclear species and mononuclear entities, were studied. Experimental evidence and theoretical calculations support a proposed mechanism for the partial desulfurization of TSC-Cu(II) entities.
Article
Materials Science, Multidisciplinary
Jennifer Cano, L. Elcoro, M. I. Aroyo, Andrei Bernevig, Barry Bradlyn
Summary: This paper investigates the role of symmetry eigenvalues in revealing the topological character of bands. The authors compare different atomic limit phases that have the same irreducible representations, but can be distinguished by quantized Berry phases. They provide examples where such phases are not topological, yet have a topological obstruction between them. The study computes exhaustive lists of irrep-equivalent band representations in all space groups and derives necessary conditions for irrep equivalence using group theory. The authors conjecture and prove, in some cases, that non-equivalent irrep-equivalent band representations can be distinguished by a topological invariant.
Article
Multidisciplinary Sciences
Yuanfeng Xu, Luis Elcoro, Zhi-Da Song, Benjamin J. Wieder, M. G. Vergniory, Nicolas Regnault, Yulin Chen, Claudia Felser, B. Andrei Bernevig
Article
Materials Science, Multidisciplinary
Luis Elcoro, Zhida Song, B. Andrei Bernevig