相关论文: First-principles study of the ferroelastic phase t…
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
First principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS$_2$ at ambient condition as well as under pressure. Two distinct density functional…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…
Chromonic liquid crystals (CLCs) are lyotropic materials which are attracting growing interest for their adaptability to living systems. A considerable body of works has been devoted to exploring their properties and applications. In this…
This paper reports the first experimental observation of phonons and their softening on single crystalline LaPt$_2$Si$_2$ via inelastic neutron scattering. From the temperature dependence of the phonon frequency in close proximity to the…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
We present a calorimetric study on single crystals of Ca(Fe1-xCox)2As2 (x = 0, 0.032, 0.051, 0.056, 0.063, and 0.146). The combined first order spin-density wave/structural transition occurs in the parent CaFe2As2 compound at 168 K and…
Charge density wave (CDW), a symmetry-breaking collective phenomenon in condensed matter systems, exhibits periodic modulations of electron density coupled with lattice distortions, where the lattice plays a critical role via…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
A detailed investigation of BaNi2(As,P)2 single crystals using high-resolution thermal-expansion, heat-capacity,Young-modulus and resistivity measurements is presented. The experimental data are complemented by density-functional…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…
We study thermal phase transitions of color superconductivity by the lattice simulations of the Ginzburg-Landau (GL) effective theory. The theory is equivalent to the SU_ f(3) cross SU_c(3) Higgs model coupled to SU_c(3) color gauge fields.…
The Landau theory of phase transitions has been re-examined under the framework of a modified mean field theory in ferroelectrics. By doing so, one can see that there are two atomic movements involved in the ferroelectric phase transition;…
This study employs resonant ultrasound spectroscopy (RUS) to investigate the elastic properties of single crystalline KH$_{2}$PO$_{4}$ (KDP) through the paraelectric to ferroelectric phase transition. Noteworthy anomalies are observed in…
In this paper we elucidate the optical response resulting from the interplay of charge distribution (ionicity) and Peierls instability (dimerization) in the neutral-ionic, ferroelectric phase transition of tetrathiafulvalene-chloranil…
LaRh2X2 (X = Al, Ga, In) compounds crystallize in a tetragonal layered ThCr2Si2-type structure and belong to a family of low critical temperature superconductors. Using first-principles density functional theory calculations implemented in…
The pressure-driven tetragonal-to-monoclinic phase transition in CaWO4 and related scheelite-structured orthotungstates is analysed in terms of spontaneous strains. Based upon our previous high-pressure x-ray diffraction results and the…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…