The electronic structures, Born effective charge tensors,and phonon properties of cubic, tetragonal,orthorhombic, and rhombohedral K_(0.5)Na_(0.5)NbO_3: A first-principles comparative study

The electronic structures, Born effective charges（BECs）, and full phonon dispersions of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5Nb O3 are investigated by the first principles method based on density functional theory.The hybridized states of Nb 4d and O 2p states are observed in the valence band, showing the formation of a strong Nb–O covalent bond which should be responsible for the displacement of Nb and O atoms. The abnormally large BECs of Nb and O indicate the possibility of phase instability induced by the off-center displacement of Nb and O atoms. The phonon dispersions reveal that the ferroelectric instability of K0.5Na0.5Nb O3 is dominated by Nb and O displacements with significant Na characteristics. In addition to the ferroelectric instability, there is also rotational instability coming from the oxygen octahedra rotation around one axis. Moreover, the Γ phonon properties of orthorhombic KNb O3, Na Nb O3, and K0.5Na0.5Nb O3 are also studied in detail.

Investigation of Electronic, Elastic and Dynamic Properties of AgNbO3 and AgTaO3 under Pressure: Ab Initio Calculation

Based on the density functional theory within the local density approximation (LDA), we studied the electronic, elastic, and dynamic properties of AgNbO3 and AgTaO3 compounds under pressure. The elastic constants, optic and static dielectric constants, born effective charges, and dynamic properties of AgNbO3 and AgTaO3 in cubic phase were studied as pressure dependences with the ab initio method. For these compounds, we have also calculated the bulk modulus, Young’s modulus, shear modulus, Vickers hardness, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature from the obtained elastic constants. In addition, the brittleness and ductility properties of these compounds were estimated from Poisson’s ratio and Pugh’s rule (G/B). Our calculated values also show that AgNbO3 (0.37) and AgTaO3 (0.39) behave as ductile materials and steer away from brittleness by increasing pressure. The calculated values of Vicker hardness for both compounds indicate that they are soft materials. The results show that band gaps, elastic constants, elastic modules, and dynamic properties for both compounds are sensitive to pressure changes. We have also made some comparisons with related experimental and theoretical data that is available in the literature.

Lattice dynamics properties of chalcopyrite ZnSnP_2:Density-functional calculations by using a linear response theory

We present a first-principles study of the structural,dielectric,and lattice dynamical properties for chalcopyrite semiconductor ZnSnP2.The structural properties are calculated using a plane-wave pseudopotential method of densityfunctional theory.A linear response theory is used to derive Born effective charge tensors for each atom,dielectric constants in low and high frequency limits,and phonon frequencies.We calculate all zone-center phonon modes,identify Raman and infrared active modes,and report LO-TO splitting of the infrared modes.The results show an excellent agreement with experiment and propose several predictive behaviors.

First principles study on lattice vibration and electrical properties of layered perovskite Sr_2M_2O_7(M=Nb, Ta)

In this paper, we performed calculations to investigate the dielectric, piezoelectric properties, Born effective charge （BEC）, and spontaneous polarization of Sr2M207, the method used in our study was a well-known density functional theory based on first-principles. The optimized results were in good agreement with previous experiments and calculations. which indicates that our calculated method is reasonable. The research we have done suggested that greater piezoelectric components of Sr2Nb207 were e31 and e33, and the contributions were derived from the A I. By studying the Born effective charge, it could be seen that the valence of ions changed, and the O of Sr2Nb207 were most obviously that caused by the covalent character of ions and the hybridization of O-2p and Nb-4d. The spontaneous polarization of Sr2Nb2O7 in the [001 ] direction is 25 p_C/cm2, while for Sr2Ta2O7, there was no spontaneous polarization in the paraelectric state. Finally, the effect of pressure on the piezoelectric properties were also investigated, the polarization of Sr2Nb2O7 decreased linearly with the increase alter pressure. All our preliminary results throw light on the nature of dielectric, piezoelectric properties, Born effective charge, and spontaneous polarization of Sr2M2OT, it was helpful for experimental research, the development of new materials, and future applications.

Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO_2

Uniaxial strain induced ferroelectric phase transitions in rutile TiO2 are investigated by first-principles calculations. The calculated results show that the in-plane tensile strain induces rutile TiO2, paraelectric phase with P4-2/mnm （D4h） space group, to a ferroelectric phase with Pm（Cs） space group, driven by the softening behaviour of the Eul mode. In addition, the out-of-plane tensile strain, vertical to the ab plane, leads to a ferroelectric phase with P42nm （C4v） space group, driven by the softening behaviour of the A2u mode. The critical tensile strains are 3.7% in-plane and 4.0% out-of-plane, respectively. In addition, the in-plane compression strain, which has the same structure variation as out- of-plane tensile strain due to Poisson effect, leads the paraelectric rutile TiO2 to a paraelectric phase with Pnnm （D2h） space group driven by the softening behaviour of the B1g mode. These results indicate that the sequence ferroelectric （or paraelectric） phase depends on the strain applied. The origin of ferroelectric stabilization in rutile TiO2 is also discussed briefly in terms of strain induced Born effective charge transfer.