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Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
An electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
The around-the-mean-field version of the LDA+U method is applied to investigate electron correlation effects in $\delta$-Pu. It yields a non-magnetic ground state of $\delta-$Pu, and provides a good agreement with experimental equilibrium…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…
Within generalized random energy models, we study the effects of energy discreteness and of entropy extensivity in the low temperature phase. At zero temperature, discreteness of the energy induces replica symmetry breaking, in contrast to…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
Non-equilibrium of electrons, phonons, and magnons in metals is a fundamental phenomenon in condensed matter physics and serves as an important driver in the field of ultrafast magnetism. In this work, we demonstrate that the magnetization…
We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma-phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
An explicit calculation is given of the entropy/energy ratio for the TM modes of the electromagnetic field in the half Einstein universe. This geometry provides a mathematically convenient and physically instructive example of how the…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
Symmetry-breaking is pivotal for controlling ferroelectric, ferroelastic and/or ferromagnetic functions of materials, which enables applications in sensors, memories, transducers or actuators. Commonly, ferroic phases emerge from descending…
We study the electronic properties of a linear trans-polyacetylene (tPA) molecule capacitively coupled to an external gate voltage $V_g$ of width $d$. We describe this system using the Takayama-Lin-Liu-Maki (TLM) model in the continuum, and…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
We revisit the issues on the thermodynamic property of stellar self-gravitating system arising from Tsallis' non-extensive entropy. Previous papers (Taruya & Sakagami, Physica A 307 (2002) 185 (cond-mat/0107494); ibid. (2002) in press…
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…