The geometric configuration of type I is found to be the most stable state for both of these alloys as delineated in Fig. 2 through three different types. The structure is optimized in three phases, i.e., spin-polarized (Ferromagnetic FM), non-spin-polarized (non-magnetic NM) and anti-...
This study introduces a family of multiple charge-density-wave orders in 2D III2–VI3materials, including the chiral Star-of-David configuration. The charge-density-wave transitions involve both metal-to-insulator and insulator-to-insulator transitions, providing a platform for understanding the...
The system’s finite element analysis reveals improved performance in lowering maximum temperatures, especially in an open medium configuration. The potential of PCM-based hybrid systems to improve battery performance and guarantee thermal stability under demanding circumstances is demonstrated by this work....
The fact that electronic configuration of elements does not have the same structure in their ground state and in the metallic lattice, while the latter responds with volcano plots for various physical and chemical properties (Fig. 1) including catalysis, tells that the substance is in such an ...
The electronic structure of Fe-doped SnO2 is systematically investigated by means of first-principles calculations. A ferrimagnetic exchange interaction between the dopants, which is rarely found in dilute magnetic semiconductors, is predicted for the ground doping configuration in which two Fe ions are...
where Ecoh is the cohesive energy per atom of BN-doped configuration and Etot and E i represent total energies of a structure and of individual elements present within the same supercell, respectively. n i is the number of ith species present in the configuration, while n is the total numbe...
In particular, they grow exponentially with the system size when employing the full configuration interaction (full CI) method, which calculates the exact solution of the electronic Schrödinger equation in a given basis set. Quantum computing, a computing paradigm that leverages the laws of quantum...
elements were chosen such that the average was conserved. For the symmetric model, all hopping elementsγssσ = −0.25 were used. For the mixed case, values of –0.7 and –0.1 were used for strong and weak bonds, respectively. For the dimer state, values of –1 and 0 were used...
With the advent of PLC and PC-based control systems, new systems can easily benefit from easy configuration, high flexibility and high stability. Process control via a desktop computer The developments in (micro)electronics, automation, monitoring and measuring technology, computer technology, ...
This finding implies the possibility of temperature-induced changes in a thermodynamically stable configuration, usually called entropy-driven transition. In the third example of Si/GaAs interfaces, distinct phonon patterns of different interface structures enable the predictions of interface transitions ...