We employed the Generalised Gradient Approximation and modified Becke-Johnson potentials to explore the electronic structure. The band structures of each of these Heusler alloys exhibit a half-metallic nature.
In Eu5+xMg18–xGe13 the deviation of the Zintl anion from the planarity causes a semi-metallic behavior. In both cases, the magnetic response is dominated by the local moments of the europium atoms, which are all found in a 2+ oxidation state. Deviations from the Curie–Weiss law are ...
The results have revealed the coordination change of vanadium ions (from 5+1 to 6) at around 4 GPa. In addition, a pressure-induced structure transformation from the C2/m phase to the C2 phase in MgV2O6 was detected above 20 GPa, and both phases coexisted up to the highest ...
Subsequent explorations have provided a comprehensive understanding of the impact of pore size and the adsorption behavior of components both inside and outside the pores. These factors have become key steps towards improving capacitance by exploring the complex energy storage mechanisms within micropores...
These substitutions not only alter the structural and electronic properties of LaCrO3 but also transform its antiferromagnetic behavior into ferromagnetic behavior [14]. Ab initio electronic structure calculations have shown that the incorporation of Ba, Ca, and Sr divalent ions increases the charge ...
Oleanolic acid (OA) is a triterpenoid that occurs naturally and may be isolated from various plants. Analogs of oleanolic acid can be produced artificially or naturally. The current treatments have limited selectivity and may also impact normal cells. OA and its derivatives provide a promising cance...
8. Dissociation of macromolecular complexes in solution 9. Soluble protein-ligand interactions studied by native MS 10. Employing native MS to probe the structure of soluble protein complexes 11. Investigation of membrane protein complexes and their binding to ligands 12. Analysis of macromolecular comp...
The challenge of modeling cuprate superconductors comes down to the weird field of quantum mechanics, which studies the behavior and movement of the tiniest bits of matter—and the strange physical rules that govern everything at the scale of atoms. ...
The book examines several hypotheses concerning the structure of the universe and its relationship to time. it also provides an overview of research by the CIA that concluded that time, as we experience it, is an illusion and that so-called past events can be accessed via altered states of ...
Computational simulations allow the analysis of the behavior of atoms and molecules for a period of time employing integrated mathematical and physical equations. Here, we describe how these theoretical methods are used to design and model nanomaterials in a rational way, as well as to evaluate its...