Results 201 to 210 of about 7,625,136 (322)

Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties. [PDF]

J Chem Theory Comput
Tyrcha B, Gupta T, Patkowski K, Żuchowski PS.   +3 more
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory. [PDF]

J Chem Theory Comput
Zhang B, Shah S, Pask JE, Chow E, Suryanarayana P.   +4 more
europepmc   +1 more source

An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy. [PDF]

J Phys Chem A, 2022
Yang Q, Bloino J.
europepmc   +1 more source

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 more
wiley   +1 more source

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations Using Multireference Perturbation Theory: Application to Aromatic Molecules. [PDF]

ACS Omega
Shirai S, Tseng SY, Iwakiri H, Horiba T, Hirai H, Koh S.   +5 more
europepmc   +1 more source

Computational Protocol to Evaluate Electron-Phonon Interactions Within Density Matrix Perturbation Theory. [PDF]

J Chem Theory Comput, 2022
Yang H, Govoni M, Kundu A, Galli G.
europepmc   +1 more source

Imaging of Biphoton States: Fundamentals and Applications

Advanced Functional Materials, EarlyView.
Quantum states of two photons exhibit a rich polarization and spatial structure, which provides a fundamental resource of strongly correlated and entangled states. This review analyzes the physics of these intriguing properties and explores the various techniques and technologies available to measure them, including the state of the art of their ...
Alessio D'Errico, Ebrahim Karimi
wiley   +1 more source

Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals. [PDF]

NPJ Comput Mater
Binci L, Marzari N, Timrov I.
europepmc   +1 more source

Mapping Nanoscale Buckling in Atomically Thin Cr2Ge2Te6

Advanced Functional Materials, EarlyView.
Atomic‐resolution STEM is used to resolve nanoscale buckling in monolayer Cr2Ge2Te₆. A noise‐robust image analysis reconstructs three‐dimensional lattice distortions from single plan‐view images, revealing pronounced defect‐driven nm‐scale out‐of‐plane buckling.
Amy Carl, Nicholas Clark, David G. Hopkinson, Matthew Hamer, Matthew Watson, Laxman Nagireddy, James E. Nunn, Alexei Barinov, Yichao Zou, William Thornley, Casey Cheung, Wendong Wang, Sam Sullivan‐Allsop, Xiao Li, Astrid Weston, Eli G. Castanon, Andrey V Kretinin, Cephise Cacho, Neil R. Wilson, Sarah J. Haigh, Roman Gorbachev   +20 more
wiley   +1 more source