Article
Materials Science, Multidisciplinary
Qiangqiang Zhang, Yajiu Zhang, Zhuhong Liu, Xingqiao Ma
Summary: In this study, the structure and potential tetragonal distortion properties of Ti2CoGa alloy and its M-doped system were examined using first-principles calculations. It was found that doping can influence the structure and tetragonal distortion of the alloy, with specific conditions identified for inducing tetragonal distortion.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Mian Azmat, Abdul Majid, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar
Summary: The prospect of using two-dimensional tetragonal samarium nitride (t-SmN) in photo-catalytic applications is being reported. First principles calculations were performed to study its structural, electronic, thermal, and photocatalytic properties. The material was found to be dynamically stable, thermally stable up to 1000 K, chemically inert at room temperature, and suitable for electrochemical reduction of water splitting. It also showed good light-harvesting ability from visible and ultraviolet regions of the solar spectrum.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.
Article
Chemistry, Physical
Payal Saha, Bhargab Kakati, Purbajyoti Bhagowati, Munima B. Sahariah
Summary: This study investigates the impact of spin-orbit coupling (SOC) on the electronic and magnetic properties of Mn1.5PtSn compound using density functional theory. Regardless of SOC, ferrimagnetic configuration is found to be more stable at the ground state compared to ferromagnetic and antiferromagnetic configurations. The SOC affects the ground state energy of the compounds, and various analysis methods provide insights into the magnetic and electronic properties of the system. The stable ferrimagnetic configuration shows high spin polarization and low magnetocrystalline anisotropy energy, making it suitable for spin-transfer-torque-based device applications like magnetic recording heads.
Article
Nanoscience & Nanotechnology
Hanqing Yin, Aijun Du
Summary: This study proposes a new type of ternary alloy electrocatalyst (Heusler alloy) for N2RR and demonstrates its superior catalytic performance. By alloying Ru with Mn and Si, N-2 molecules can be effectively activated and the overpotential reduced. In addition, the alloy has a stronger adsorption of N-2 compared to protons and requires less energy for N2RR, making it less competitive for the hydrogen evolution reaction (HER). This work provides a wider range of excellent N2RR electrocatalysts in terms of both catalytic performance and economical cost.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Materials Science, Multidisciplinary
Benjamin Bacq-Labreuil, Benjamin Lenz, Silke Biermann
Summary: In oxide heterostructures, intriguing paramagnetic spin and pinned orbital moments are found to be formed through the formation of oxygen vacancies. Strong structural distortions lead to the in-plane pinning of the orbital moment close to the oxygen vacancies.
Article
Materials Science, Multidisciplinary
Oksana N. Draganyuk, Vyacheslav S. Zhandun, Natalia G. Zamkova
Summary: First-principles calculations were used to study the structural, electronic, and magnetic properties of full-Heusler compounds Fe2MnSi and Mn2FeSi, revealing their half-metallic properties and sensitivity to local environments. The behaviors of the compounds under pressure were also analyzed, showing a transition from regular to inverse structure at negative pressure.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
I. Bourachid, Djamel Rached, H. Rached, A. Bentouaf, Y. Rached, M. Caid, B. Abidri
Summary: We investigated the properties of V(2)CoZ (Z = Ga and Ge) Heusler alloys using the ab-initio method and found that they have potential in terms of chemical stability, mechanical properties, and magneto-electronic and thermoelectric responses, making them suitable for thermo-spintronic devices.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Physical
Hee-Joon Chun, Ji-Eun Jeon, Seong-Chan Park
Summary: Tetragonal BaTiO3 is a core material for MLCCs, but the dissolution of Ba2+ at BaTiO3 surfaces in aqueous media hampers the development of environmentally friendly MLCC processes. Using density functional theory calculations, we investigated the adsorption of H2O and (H+ + Cl-) on the single crystal surfaces of BaTiO3 and found that the dissolution thermodynamics of Ba2+ are facet dependent. The correlation between the onset pH and coordination number of Ba on each surface suggests that the coordination number is a critical factor in predicting Ba2+ dissolution thermodynamics.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Youcef Rached, Messaoud Caid, Mostefa Merabet, Salaheddine Benalia, Habib Rached, Lakhdar Djoudi, Mohamed Mokhtari, Djamel Rached
Summary: This paper investigated the structural, elastic, optoelectronic, and thermoelectric properties of new half-Heusler alloys and a double half-Heusler compound. The results showed that these compounds are energetically stable and exhibit excellent magnetic and optical properties, making them promising candidate materials for high technological applications.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
Aytac Erkisi, Abdullah Candan
Summary: The structural phases and properties of ternary half-Heusler VXSb antimonides were investigated using ab initio simulation methods. The compounds were found to have half-metallic nature with 100% spin polarization, mechanical stability, and lattice dynamical stability. These materials are suitable candidates for spintronic applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Physics, Applied
Y. El Krimi, R. Masrour
Summary: In this study, the properties of Heusler Mn2NiAl compound were investigated using various computational methods. It was found that MNA exhibits metallic, half-metallic, and magnetic behavior, and possesses mechanically stable characteristics.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Multidisciplinary
E. Georgopoulou-Kotsaki, P. Pappas, A. Lintzeris, P. Tsipas, S. Fragkos, A. Markou, C. Felser, E. Longo, M. Fanciulli, R. Mantovan, F. Mahfouzi, N. Kioussis, A. Dimoulas
Summary: The 2D van der Waals ferromagnetic metals FexGeTe2 with x = 3-5 have attracted significant attention. In this study, epitaxial Fe5-dGeTe2 (FGT) heterostructures were grown on insulating crystalline substrates using Molecular Beam Epitaxy (MBE). The addition of Bi2Te3 topological insulator (TI) to FGT films significantly enhanced the saturation magnetization and Curie temperature (Tc), with record values of 570 K obtained.
Article
Physics, Multidisciplinary
Daniel S. S. Sanchez, Tyler A. A. Cochran, Ilya Belopolski, Zi-Jia Cheng, Xian P. Yang, Yiyuan Liu, Tao Hou, Xitong Xu, Kaustuv Manna, Chandra Shekhar, Jia-Xin Yin, Horst Borrmann, Alla Chikina, Jonathan D. D. Denlinger, Vladimir N. N. Strocov, Weiwei Xie, Claudia Felser, Shuang Jia, Guoqing Chang, M. Zahid Hasan
Summary: The classification of electronic phases is based on two prominent paradigms: correlations and topology. Electron correlations lead to superconductivity and charge density waves, while the Berry phase gives rise to electronic topology. The combination of these two paradigms has prompted the search for electronic instabilities near the Fermi level of topological materials. This study identifies the electronic topology of chiral fermions as the driving force behind van Hove singularities that host electronic instabilities in the surface band structure.
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)
Correction
Multidisciplinary Sciences
Yudi Zhang, Kathryn E. Arpino, Qun Yang, Naoki Kikugawa, Dmitry A. Sokolov, Clifford W. Hicks, Jian Liu, Claudia Felser, Guowei Li
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Subhajit Roychowdhury, Mengyu Yao, Kartik Samanta, Seokjin Bae, Dong Chen, Sailong Ju, Arjun Raghavan, Nitesh Kumar, Procopios Constantinou, Satya N. Guin, Nicholas Clark Plumb, Marisa Romanelli, Horst Borrmann, Maia G. Vergniory, Vladimir N. Strocov, Vidya Madhavan, Chandra Shekhar, Claudia Felser
Summary: In this study, the electronic structure of ferromagnetic EuCd2As2, predicted to be an ideal Weyl semimetal, is investigated using angle-resolved photoemission spectroscopy and scanning tunneling microscopy. The experimental results are in close agreement with the first principles calculations. Furthermore, anomalous Hall conductivity and Nernst effect are observed, resulting from the non-zero Berry curvature and the topological Hall effect arising from changes in the band structure caused by spin canting produced by magnetic fields. These findings provide insights into exotic quantum phenomena in inorganic topological materials with multiple pairs of Weyl nodes.
Article
Multidisciplinary Sciences
Sangeeta Sharma, Peter Elliott, Samuel Shallcross
Summary: This study demonstrates that a hencomb pulse, which combines circularly polarized optical frequency pulse and linearly polarized THz pulse, can generate precisely tailored spin currents and valley currents in 2D materials. The control over these currents can be achieved by tuning the frequency and polarization vector of the light components. This result opens up a pathway for light control over spin/valley current states at ultrafast times.
Article
Materials Science, Multidisciplinary
Hua Lv, Edouard Lesne, Rebeca Ibarra, Yan Sun, Anastasios Markou, Claudia Felser
Summary: In this study, the structural, magnetic, and electrical magnetotransport properties of 24 and 51 nm thick B20-RhSi thin films grown by magnetron sputtering were investigated. The films exhibited a nonmagnetic ground state and metallic behavior. It was confirmed that the temperature-dependent electrical resistivity is governed by electron-phonon scattering. The ability to grow textured-epitaxial thin films of nonmagnetic B20 chiral topological semimetals is an important step toward designing chiraltronic devices with novel functionalities.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Luca Tomarchio, Sen Mou, Lorenzo Mosesso, Anastasios Markou, Edouard Lesne, Claudia Felser, Stefano Lupi
Summary: In this paper, we investigate the terahertz emission from thin films of the magnetic topological nodal semimetal Co2MnGa when excited by femtosecond optical pulses. We identify multiple THz generation mechanisms, including a photon-drag effect induced by radiation pressure and a photovoltaic effect from the topological surface states of CMG. This interplay between generation mechanisms highlights the potential of Co2MnGa topological nodal semimetals for THz emitter devices.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Andrew M. Ochs, Gerhard H. Fecher, Bin He, Walter Schnelle, Claudia Felser, Joseph P. Heremans, Joshua E. Goldberger
Summary: KMgBi is a quantum material that exhibits axis-dependent conduction polarity and a greatly enhanced ordinary Nernst effect (ONE). It shows a significant zero-field transverse thermoelectric response and a new type of Nernst effect.
ADVANCED MATERIALS
(2023)
Article
Physics, Multidisciplinary
David R. Saykin, Camron Farhang, Erik D. Kountz, Dong Chen, Brenden R. Ortiz, Chandra Shekhar, Claudia Felser, Stephen D. Wilson, Ronny Thomale, Jing Xia, Aharon Kapitulnik
Summary: This study reports high-resolution polar Kerr effect measurements on CsV3Sb5 single crystals to search for evidence of spontaneous time-reversal symmetry breaking below the charge-order transition. Utilizing two different versions of zero-area loop Sagnac interferometers operating at 1550 nm wavelength, the researchers found no observable Kerr effect within the noise floor limit. Simultaneous coherent reflection ratio measurements confirmed the sharpness of the charge-order transition, suggesting that time-reversal symmetry is unlikely to be broken in the charge ordered state in CsV3Sb5.
PHYSICAL REVIEW LETTERS
(2023)
Review
Nanoscience & Nanotechnology
Georgios Varnavides, Amir Yacoby, Claudia Felser, Prineha Narang
Summary: As high-quality single-crystal materials used in electronic devices reach smaller scales, charge-transport phenomena lead to inhomogeneous spatial signatures with significant effects on material properties. These signatures, including spatially varying dissipation and interface resistance, are crucial for device control. This Review examines the inhomogeneous charge flow signatures in conductors, focusing on electron hydrodynamics, where electrons exhibit strong interactions and flow collectively like fluids. Recent experimental advances and theoretical frameworks are discussed, along with new charge-transport phenomena introduced by crystal symmetry in materials.
NATURE REVIEWS MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Irian Sanchez-Ramirez, Maia G. Vergniory, Claudia Felser, Fernando de Juan
Summary: Among the quasi-one-dimensional transition metal tetrachalcogenides (MSe4)nI (M = Nb,Ta), the n = 3 compounds exhibit structural transitions with puzzling transport behavior instead of charge density waves. Recent discovery of a metallic polytype of (TaSe4)3I with coexisting ferromagnetism and superconductivity at low temperature challenges previous reports. In this study, ab initio and tight-binding band-structure calculations are used to explain the observed transport gaps and clarify the controversy regarding ARPES and optical conductivity experiments. The effect of small extrinsic hole doping and its implications for magnetism and superconductivity are also discussed.
Article
Materials Science, Multidisciplinary
Lun-Hui Hu, Chunyu Guo, Yan Sun, Claudia Felser, Luis Elcoro, Philip J. W. Moll, Chao-Xing Liu, Andrei Bernevig
Summary: In this study, a hierarchical structure of quasisymmetries and their corresponding nodal structures in the chiral crystal material CoSi are revealed through two different approaches of perturbation expansions. Quasisymmetries are found to play a crucial role in the physical responses of the system and can protect the existence of nodal planes.
Article
Materials Science, Multidisciplinary
Eleanor F. Scott, Katherine A. Schlaak, Poulomi Chakraborty, Chenguang Fu, Satya N. Guin, Safa Khodabakhsh, Ashley E. Paz Y. Puente, Claudia Felser, Brian Skinner, Sarah J. Watzman
Summary: In this study, it was discovered that polycrystalline NbP exhibits a large Nernst effect and a large magneto-Seebeck effect simultaneously, which is rarely observed in a single material at the same temperature. Through doping, the temperature dependence of these magnetothermoelectric effects can be altered, providing a potential tuning mechanism for device applications.
Article
Engineering, Electrical & Electronic
Ryotaro Okabe, Mingda Li, Yuma Iwasaki, Nicolas Regnault, Claudia Felser, Masafumi Shirai, Alexander Kovacs, Thomas Schrefl, Atsufumi Hirohata
Summary: This letter summarizes the recent development of using artificial intelligence and machine learning in the search for magnetic materials, and briefly introduces the approaches used in materials discovery. The authors also provide a flowchart to assist in selecting the appropriate methods for material search. The letter also covers the authors' recent research activities in magnetism and quantum materials.
IEEE MAGNETICS LETTERS
(2023)
