Related papers: High pressure ionic and molecular crystals of ammo…
We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…
Proton transfer rates and mechanisms are studied in mesoscopic, liquid-state, molecular clusters. The proton transfer occurs in a proton-ion complex solvated by polar molecules comprising the cluster environment. The rates and mechanisms of…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…
The density driven Mott transition is studied by means of Dynamical Mean-Field Theory in the Hubbard-Holstein model, where the Hubbard term leading to the Mott transition is supplemented by an electron-phonon (e-ph) term. We show that an…
First-principles calculations have been carried out to study the InVO4 compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of…
The transverse electron scattering response function of 3He is studied in the quasi-elastic peak region for momentum transfers between 500 and 700 MeV/c. A conventional description of the process leads to results at a substantial variation…
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
The thermodynamical properties of the main phases of metallic polonium are examined using Density Functional Theory. The exceptional nature of the solid-solid phase transition of $\alpha$ to $\beta$ Po is underlined: it induces a lowering…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
The high pressure(P)-high temperature(T) phase diagram of solid ammonia has been investigated using diamond anvil cell and resistive heating techniques. The III-IV transition line has been determined up to 20 GPa and 500 K both on…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
Recent contrasting observations for halogen (X)-bridged binuclear platinum complexes R_4[Pt_2(P_2O_5H_2)_4X]nH_2O, that is, pressure-induced Peierls and reverse Peierls instabilities, are explained by finite-temperature Hartree-Fock…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Recently, a first successful synthesis of the unknown bulk manganese monocarbide (MnC) has been reported. Suggested as a potential superhard material, the compound is found to crystallize in the zincblende (B3) structure. In the present…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
The magnetic structures of MnBi2Te4(Bi2Te3)n can be manipulated by tuning the interlayer coupling via the number of Bi2Te3 spacer layers n, while the intralayer ferromagnetic (FM) exchange coupling is considered too robust to control. By…