Observation of Enhanced Long-Range Ferromagnetic Order in B-Site Ordered Double Perovskite Oxide CdCrSbO.

A B-site ordered double perovskite oxide CdCrSbO was synthesized under high-pressure and high-temperature conditions. The compound crystallizes to a monoclinic structure with a space group of 2/. The charge configuration is confirmed to be that of Cd/Cr/Sb.

Correction: Effects of BPQ binding on the nonadiabatic dynamics of excited electrons in poly(dG)-poly(dC) DNA under proton irradiation.

Correction for 'Effects of BPQ binding on the nonadiabatic dynamics of excited electrons in poly(dG)-poly(dC) DNA under proton irradiation' by Zhihua Hu , , 2024, https://doi.org/10.1039/D4CP01917B.

The strain regulated physical properties of PbI/g-CNfor potential optoelectronic device.

The van der Waals (vdW) heterostructures of Z-scheme PbI/g-CNwith an indirect bandgap have gained much attention in recent years due to their unique properties and potential applications in various fields. However, the optoelectronic characteristics and strain-modulated effects are not yet fully understood. By considering this, six stacking models of PbI/g-CNare proposed and the stablest structure is selected for further investigation.

Asynchronous propagation of atomic force and excited electronic charge in GaAs under proton irradiation.

The studies for the interaction of energetic particles with matter have greatly contributed to the exploration of material properties under irradiation conditions, such as nuclear safety, medical physics and aerospace applications. In this work, we theoretically simulate the non-adiabatic process for GaAs upon proton irradiation using time-dependent density functional theory, and find that the radial propagation of force on atoms and the excitation of electron in GaAs are non-synchronous process. We calculated the electronic stopping power on proton with the velocity of 0.

Antiferroelectricity-Induced Negative Thermal Expansion in Double Perovskite Pb CoMoO.

Materials with negative thermal expansion (NTE) attract significant research attention owing to their unique physical properties and promising applications. Although ferroelectric phase transitions leading to NTE are widely investigated, information on antiferroelectricity-induced NTE remains limited. In this study, single-crystal and polycrystalline Pb CoMoO samples are prepared at high pressure and temperature conditions.

Crossover of energy deposition and semi-stable chemical bonding in the nonadiabatic dynamics of GaN under proton irradiation.

Understanding the ion-solid interactions of charged particles in materials facilitates the development of ion beam irradiation techniques. Combining Ehrenfest dynamics and time-dependent density-functional theory, we investigated the electronic stopping power (ESP) of an energetic proton in GaN crystal and studied the ultrafast dynamic interaction between the proton and target atoms during the nonadiabatic process. We found a crossover phenomenon of ESP at 0.

Stretching effects on non-adiabatic electron dynamic behavior in poly(dG)-poly(dC) DNA upon the proton irradiation.

The electronic excitations caused by DNA when exposed to ion radiation is essential to DNA damage. In this paper, we investigated the energy deposition and electron excitation process of DNA with reasonable stretching range upon proton irradiation based on time-dependent density functional theory. Stretching changes the strength of hydrogen bonding between the DNA base pairs, which in turn affects the Coulomb interaction between the projectile and DNA.

Dynamic interplay between thionine and DNA under carbon ion irradiation: a real-time first-principles study.

Understanding the interactions between deoxyribonucleic acid (DNA) and photosensitizer under ion irradiation benefits the development of aptasensors, DNA biosensors and cancer diagnosis. Using real-time time-depended density functional theory, by simulating high-energy C ion passing through DNA with poly(dG)·poly(dC) sequence and that with embedded thionine (3,7-diamino-5-phenothiazinium, TH), we compared the electronic stopping power (ESP), evolution of the structure and charge, and absorption spectrum. TH inserting leads the increase in space charge density, a larger electron de-excitation and a larger ESP, but the speed corresponding to the maximum ESP is almost same.

Real-time first-principles calculations of ultrafast carrier dynamics of SnSe/TiOheterojunction under Liimplantation.

Ion implantation has been widely used in biomaterials, alloys, and semiconductors modification. Basing on the studying of trapping states in the equilibrium state, we investigate the ultrafast carrier dynamics of SnSe/TiOand SnSe/Li/TiOheterojunctions under Liimplantation by the real-time time-dependent density functional theory. The special type II band alignment and Liinterfacial states in SnSe/TiOheterojunction effectively facilitate the exciton dissociation in a benign process and suppresses the interfacial nonradiative recombination.