Results 131 to 140 of about 1,610,034 (354)
Phase Diagrams and Piezoelectric Properties of Wurtzite Al1−x−yScxGdyN Heterostructural Alloys
Advanced Science, EarlyView.This study demonstrates ferroelectricity and piezoelectric properties improvement of quaternary wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films, guided by density functional theory calculations. Wurtzite Al1−x−yScxGdyN${\rm Al}_{1-x-y}{\rm Sc}_x{\rm Gd}_y{\rm N}$ films have a high optical bandgap, enhanced piezoelectric ...
Julia L. Martin +11 more
wiley +1 more source
High-throughput computation of electric polarization in solids via Berry flux diagonalization
npj Computational MaterialsElectric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization ...
Abigail N. Poteshman +2 more
doaj +1 more source
Ab initio Calculations for Astrochemistry
8 pages, 1 figure -- Chapter II of the National Congress of (proto-)Planetary Astrochemistry (CNAP II) Proceedings - Accepted for publication on MemSAIt, in ...
Tonolo, F., Alessandrini, S.
openaire +2 more sources
High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3 [PDF]
, 2005 Finite temperature ab initio molecular dynamics calculations were performed to determine the high temperature elastic and seismic properties of the perovskite and post-perovskite phases of pure end-member Al2O3.
Price, GD, Brodholt, JP, Stackhouse, S
core
Reconstructions of Ir(110) and (100): An ab initio study
, 1997 Prediction criteria for surface reconstructions are discussed, with reference to ab initio calculations of the (110)-1 x 2 missing-row and (100)-5 x 1 quasi-hexagonal reconstructions of Ir and ...
FIORENTINI, VINCENZO +3 more
core +1 more source
Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2
Advanced Science, EarlyView.Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim +13 more
wiley +1 more source
The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study
Advanced Science, EarlyView.Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley +1 more source
Ab initio calculation of hyper-neutron matter
Science BulletinPublished by Springer International ...
Tong, Hui +2 more
openaire +4 more sources
Advanced Science, EarlyView.This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li +8 more
wiley +1 more source
Ab Initio Quadrupole-Invariant Analysis of Neutron-Rich Deformed Nuclei Around N = 28
AtomsWe present an ab initio quadrupole-invariant study of neutron-rich nuclei around N=28. Effective Hamiltonians and consistently evolved E2 operators are obtained from chiral NN+3N interactions using the ab initio valence-space in-medium similarity ...
Liu-Yuan Shen +5 more
doaj +1 more source