Results 221 to 230 of about 952,884 (290)

TaF₄: A Novel Two-Dimensional Antiferromagnetic Material with a High Néel Temperature Investigated Using First-Principles Calculations. [PDF]

Materials (Basel)
Luo J, Zhang Q, Lin J, Ni Y, Wang H, Tang Y, Lan M.   +6 more
europepmc   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source

Anchoring and Catalytic Performance of Co@C₂N Monolayer for Rechargeable Li-Se_xS_y Batteries: A First-Principles Calculations. [PDF]

Molecules
Li X, Zhang Y, Liu C, Tang S.
europepmc   +1 more source

Synchrotron Radiation for Quantum Technology

Advanced Functional Materials, EarlyView.
Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader, Sakura Pascarelli, Klaus Attenkofer, Anna A. Makarova, Karsten Holldack, Kai Rossnagel, Kristiaan Temst, George Kourousias, Stefano Carretta, Caterina Biscari, Helmut Dosch   +10 more
wiley   +1 more source

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations. [PDF]

Molecules
Zhou Y, Lv H, Chen T, Tong S, Zhang Y, Wang B, Tan J, Chen X, Pan F.   +8 more
europepmc   +1 more source

Fractional Skyrmion Tubes in Chiral‐Interfaced 3D Magnetic Nanowires

Advanced Functional Materials, EarlyView.
In chiral 3D helical magnetic nanowires, the coupling between the geometric and magnetic chirality provides a way to create topological spin states like vortex tubes. Here, it is demonstrated how the breaking of this coupling in interfaced 3D nanowires of opposite chirality leads to even more complex topological spin states, such as fractional ...
John Fullerton, Naëmi Leo, Jakub Jurczyk, Claire Donnelly, Dédalo Sanz‐Hernández, Luka Skoric, Nicholas Mille, Stefan Stanescu, Donald A MacLaren, Rachid Belkhou, Aurelio Hierro‐Rodriguez, Amalio Fernández‐Pacheco   +11 more
wiley   +1 more source

Tailoring structural and optical properties of ZnO system through elemental Mn Doping through First-principles calculations. [PDF]

Heliyon
Alias Osama RA, Samad SA, Saher S, Rafique M, Cheung R.   +4 more
europepmc   +1 more source

First-Principles Calculation of a Phase Diagram

Journal of the Society of Mechanical Engineers, 1989
openaire   +2 more sources

Cu‐Based MOF/TiO2 Composite Nanomaterials for Photocatalytic Hydrogen Generation and the Role of Copper

Advanced Functional Materials, EarlyView.
HKUST‐1/TiO2 composite materials show a very high photocatalytic hydrogen evolution rate which increases as a function of the irradiation time until reaching a plateau and even surpasses the performance of the 1%Pt/TiO2 material after three photocatalytic cycles.
Alisha Khan, Marie Le Pivert, Alireza Ranjbari, Diana Dragoe, Daniel Bahena‐Uribe, Christophe Colbeau‐Justin, Christian Herrero, Dorota Rutkowska‐Zbik, Johnny Deschamps, Hynd Remita   +9 more
wiley   +1 more source

Investigation of N 3 C 5 and B 3 C 5 bilayers as anode materials for Li-ion batteries by first-principles calculations. [PDF]

Sci Rep
Kasprzak GT, Jarosik MW, Durajski AP.
europepmc   +1 more source