Related papers: Electronic-Entropy-Driven Solid-Solid Phase Transi…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
Melting is an everyday phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultrafast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the…
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Quantum phase transitions occur at zero temperature when some non-thermal control-parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
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…
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…
The existence of a body centered tetragonal phase of Cu has been investigated in this manuscript when the single crystal FCC Cu is subjected to both high pressure and high temperature. The results have been demonstrated through DFT…
We present a study of the magnetocaloric effect in metallic systems exhibiting first-order magnetic transitions and focus on consequences of magnetic phase separation. We account for ferrimagnetic, ferromagnetic, and Neel antiferromagnetic…
We study the holographic entanglement measures such as the holographic mutual information, HMI, and the holographic entanglement of purification, EoP, in a holographic QCD model at finite temperature and zero chemical potential. This model…
Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni$_{2}BC$ and Co$_{2}BC$ ($B$ = Sc, Ti, V, Cr and Mn as well as Y, Zr,…
We study superconducting transition temperature ($T_c$) of oxygen-doped double-layer high-temperature superconductors YBa$_2$Cu$_3$O$_{6+\delta}$ (0 $\le$ $\delta$ $\le$ 1) as a function of the oxygen dopant concentration ($\delta$) and…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…
The competition between kinetic energy and Coulomb interactions in electronic systems can lead to complex many-body ground states with competing superconducting, charge density wave, and magnetic orders. Here we study the low temperature…
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard…
The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…