Results 121 to 130 of about 205,731 (294)

High-throughput computation of electric polarization in solids via Berry flux diagonalization

npj Computational Materials
Electric 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, Francesco Ricci, Jeffrey B. Neaton   +2 more
doaj   +1 more source

Ligand‐Mediated Surface Carrier Modulation in Perovskite Nanocrystals for Charge‐Symmetric LEDs

Advanced Materials, EarlyView.
A hydrolysis‐assisted ligand exchange strategy enables surface carrier modulation of perovskite nanocrystals using a multifunctional π‐conjugated ligand. This molecular surface design achieves charge balance and recombination‐zone symmetry in light‐emitting diodes (LEDs), which leads to high‐efficiency perovskite LEDs and establishes a general platform
Jongho Park, Jisu Ha, Daehwan Kim, Hyeon Woo Kim, Han Uk Lee, Boseung Je, Dodam Kim, Jun‐Su Yeo, Min Gyo Kim, Changsoon Cho, Sung Beom Cho, Tae‐Hee Han   +11 more
wiley   +1 more source

Ab initio calculations on structure and stability of BN/CC isosterism in azulene. [PDF]

Sci Rep, 2023
Abdel-Rahman MA, Soliman KA, Abdel-Azeim S, El-Nahas AM, Taketsugu T, Nakajima T, El-Meligy AB.   +6 more
europepmc   +1 more source

Superionic Amorphous Li2ZrCl6 and Li2HfCl6

Advanced Materials, EarlyView.
Amorphous Li2HfCl6 and L2ZrCl6 are shown to be promising solid‐state electrolytes with predicted ionic conductivities >20 mS·cm−1. Molecular dynamics simulations with machine‐learning force fields reveal that anion vibrations and flexible MCl6 octahedra soften the Li coordination cage and enhance mobility. Correlation between Li‐ion diffusivity and the
Shukai Yao, De‐en Jiang
wiley   +1 more source

Activating a Metallization Switch for Record Hydrogen Evolution in Single‐Atom Modified Polar MOF Piezocatalysts

Advanced Materials, EarlyView.
ABSTRACT Piezocatalytic hydrogen evolution enables the conversion of mechanical energy into chemical fuels, but its efficiency is constrained by a trade‐off between piezoelectric polarization and electronic conductivity. Strong piezoelectric polarization is essential for sufficient driving force, yet highly polar materials typically suffer from poor ...
Chongyan Hao, Xinwei Guan, Yang Wu, Lingfeng Zhu, Yiwen Mai, Thomas Frauenheim, Zhenping Fu, Yalin Lu, Shidong Wang, Hanxing Liu, Hua Hao, Shujun Zhang, Zhenxiang Cheng, Xiaoning Li   +13 more
wiley   +1 more source

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

npj Computational Materials
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures.
Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski   +5 more
doaj   +1 more source

Theoretical Prediction of the Sublimation Behavior by Combining Ab Initio Calculations with Statistical Mechanics. [PDF]

Materials (Basel), 2023
Hu Y, Wang K, Müller M, Wessel E, Spatschek R.   +4 more
europepmc   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations. [PDF]

Sci Rep, 2023
Fiantok T, Koutná N, Sangiovanni DG, Mikula M.   +3 more
europepmc   +1 more source

Ab initio calculation of hyper-neutron matter

Science Bulletin
The equation of state (EoS) of neutron matter plays a decisive role in our understanding of the properties of neutron stars as well as the generation of gravitational waves in neutron star mergers. At sufficient densities, it is known that the appearance of hyperons generally softens the EoS, thus leading to a reduction in the maximum mass of neutron ...
Tong, Hui, Elhatisari, Serdar, Meißner, Ulf-G.   +2 more
openaire   +3 more sources