Related papers: Electronic correlations at the alpha-gamma structu…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient…
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines…
The mechanism of the {\alpha}-{\epsilon} transition in iron is reconsidered. A path in the Burgers description of the bcc/hcp transition different from those previously considered is proposed. It relies on the assumption that shear and…
The temperature dependent measurements of the thermodynamic critical field and the specific heat for the pressure stabilized Ga-II phase of elemental Gallium are presented. The discussion of these and other Ga phases data in the context of…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable…
Thermal instability in an electron-ion magnetized plasma, which is relevant in the intragalactic medium (IGM) of galaxy clusters, solar corona, and other two-component plasma objects is investigated. We apply the multicomponent plasma…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
The contribution of a built-in electric field to ferroelectric phase transition in asymmetric ferroelectric tunnel junctions is studied using a multiscale thermodynamic model. It is demonstrated in details that there exists a critical…
We demonstrate for the first time a linear-zigzag phase transition induced solely by temperature of the $^{40}$Ca$^{+}$ ion crystals in a surface-electrode trap. In contrast to the previously observed counterparts based on change of the…
It is shown that a structural transition in a metal is associated with the opening of the energy pseudogap in the electronic spectrum in a low-temperature phase below the transition temperature. A relation between the magnitude of the…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
High purity iron, which transforms into the hcp phase under pressure, has recently been reported to be superconducing in the pressure range 150-300 kBar [shim]. The electronic structure and the electron-phonon coupling ($\lambda_{ph}$) are…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…