相关论文: First-principles study of ferroelectricity and iso…
The origin of ferroelectricity in KH_2PO_4 (KDP) is studied by first-principles electronic structure calculations. In the low-temperature phase, the collective off-center ordering of the protons is accompanied by an electronic charge…
Based on an accurate first principles description of the energetics in H-bonded KDP, we conduct a first study of nuclear quantum effects and of the changes brought about by deuteration. Cluster tunneling involving also heavy ions is…
We investigate the quantum-mechanical localization of protonated and deterated isotopes in the symmetric low-barrier hydrogen-bonds of potassium dihydrogen phosphate (KDP) crystals in the paraelectric phase. The spatial density…
We present the results of the thermodynamic theory of piezoelectric ferroelectrics and of the phenomenological theory of thermodynamic characteristics of the KH$_{2}$PO$_{4}$ type ferroelectrics. Available experimental data for the…
The proton ordering model for the KH$_{2}$PO$_{4}$ type ferroelectrics is modified by taking into account non-linear effects, namely, the dependence of the effective dipole moments on the proton ordering parameter. Within the four-particle…
The proton ordering model for the KH$_{2}$PO$_{4}$ type ferroelectrics is modified by taking into account the dependence of the effective dipole moments on the proton ordering parameter. Within the four-particle cluster approximation we…
We verify whether the previously developed model of a KD2PO4 crystal, with the shear strain eps6 taken into account, is able to describe the longitudinal electric field E3 influence on the KH2PO4 family ferroelectrics. Major effects of the…
The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate ($\mathbf{KH_2PO_4}$), KDP for short, differ significantly from those of DKDP ($\mathbf{KD_2PO_4}$). It is…
We report results of ultrasonic studies of a single crystal of KDP in the temperature range 2-300 K. The longitudinal and transverse sound velocities along [001] and [100] directions were obtained as functions of temperature. The analysis…
Ab initio simulations that account for nuclear quantum effects have been used to examine the order-disorder transition in squaric acid, a prototypical H-bonded antiferroelectric crystal. Our simulations reproduce the >100 K difference in…
KH2PO4 (KDP) belongs to the class of hydrogen-bonded ferroelectrics, whose paraelectric to ferroelectric phase transition is driven by the ordering of the protons in the hydrogen bonds. We demonstrate that forbidden reflections of KDP, when…
The model of NH$_3$CH$_2$COOH$\cdot$H$_2$PO$_3$, modified by taking into account the piezoelectric coupling between the ordering structure elements and the strains $\varepsilon_i$, $\varepsilon_j$, is used for investigation of the effects…
We measured transverse and longitudinal dielectric permittivities of KDP and DKDP in the piezoelectric resonance frequency region under the hydrostatic pressure. The transverse permittivity decreases with pressure in the paraelectric phase…
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…
Within the framework of Landau-Ginzburg theory the kinetics of domain structure formation in ferroelectrics that undergo first order phase transition was investigated under the influence of hydrostatic pressure. It was established that…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Hybrid improper ferroelectrics (HIFs) have been intensely studied over the last few years to gain understanding of their temperature induced phase transitions and ferroelectric switching pathways. Here we report a switching from first- to…
Within the four-particle cluster approximation for the proton ordering model we study the influence of shear stress $\sigma_6$ on the phase transition, static dielectric, elastic and thermal properties of deuterated KD2PO4 type…
Within the framework of proton ordering model with taking into account the piezoelectric interaction with the shear strain $\varepsilon_6$, a dynamic dielectric response of KD2PO4 type ferroelectrics is considered. An expression for the…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…