Related papers: First principles based atomistic modeling of phase…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
The shape memory behavior of a NiTi nanoparticle is analyzed by molecular dynamics simulations. After a detailed description of the equilibrium structures of the used model potential, the multi variant martensitic ground state, which…
First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
A model of $N$ 4-component massless fermions in a quartic self-interaction based on ref. \cite{gomes2022} is investigated in the presence of chemical potential and temperature via optimized perturbation theory that accesses finite-N…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
It is now well established that the unique properties of relaxor ferroelectrics are due to the presence of polar nanoregions (PNR's). We present recent results from Neutron and Raman scattering of single crystals of PZN, PZN-xPT, and PMN.…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
The relaxors Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PZN) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) have very similar properties based on the dielectric response around the critical temperature $T_{c}$ (defined by the structural transition under…
We present the technology of obtaining and the electrophysical properties of a multicomponent material 0.61PMN-0.20PT-0.09PS-0.1PFN:Li (PMN-PT-PS-PFN:Li). The addition of PFN into PMN-PT decreases the temperature of final sintering which is…
We review results obtained from recent neutron scattering studies of the lead-oxide class of perovskite relaxors PMN and PZN. A ferroelectric soft mode has been identified in PMN at 1100 K that becomes overdamped near 620 K. This is the…
We have studied the low-temperature properties of Pr$_{x}$La$_{1-x}$Pb$_{3}$ with non-Kramers $\Gamma_{3}$ quadrupolar moments of the crystal-electric-field ground state, for a wide concentration range of Pr ions. For $x$$\le$0.05, the…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
The temperature dependent dielectric properties revealed re-entrant relaxor behaviour (Tm ~130 K and 210 K for 1 kHz) below a high temperature diffused phase transition, Tc ~270 K in lead cobalt niobate (PCN). Multiple positive/negative…
We experimentally investigate the statistical behaviour of a model two-dimensional granular system undergoing stationary sedimentation. Buoyant cylindrical particles are rotated in liquid-filled drum, thus confined in a harmonic centripetal…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…