Related papers: Electronic Structure, Optical and Dielectric Spect…
The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
The correlation between static magnetoelectric coupling and magnetic structure was investigated in $TbMn_{0.98}Fe_{0.02}O_{3}$ with magnetic field up to 8 T and down to 2 K. Single-crystal neutron diffraction experiments reveal a…
We report the bulk sensitive Hard X-ray (hv=5.95keV) core level photoemission spectroscopy to investigate the intrinsic electronic structure of strained (La0.85Ba0.15)MnO3 thin films. In a 20nm thick well-strained film with strongly…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
Quantum electronic matter has long been understood in terms of two limiting behaviors of electrons: one of delocalized metallic states, and the other of localized magnetic states. Understanding the strange metallic behavior which develops…
The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
We have performed Raman measurements on TbMnO3 single crystal under magnetic field along the three crystallographic directions. The flip of the spin spiral plane creates an electromagnon excitation. In addition to the electromagnons induced…
The electric polarization and its magnetic origins in multiferroic RMn2O5, where R is rare-earth ion, are still issues under debate. In this work, the temperature-dependent electric polarization of DyMn2O5, the most attractive member of…
Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…
The frequency and temperature dependence of the dielectric constant and the electrical conductivity of the transparent glasses in the composition Li2O-3B2O3 (LBO) were investigated in the 100 Hz- 10 MHz frequency range. The dielectric…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…
Epitaxial CaMnO3 films grown with 2.3% tensile strain on (001)-oriented LaAlO3 substrates are found to be incipiently ferroelectric below 25 K. Optical second harmonic generation (SHG) was used for the detection of the incipient…
The elastic response of BaTiO$_3$ single crystals during electric field cycling at room temperature has been studied using in-situ Resonant Ultrasound Spectroscopy (RUS), which allows monitoring of both the elastic and anelastic changes…
The charge transport mechanism and the macroscopic dielectric constant in polycrystalline device materials commonly exhibit several components such as electrode-sample interface, grain boundary and bulk contributions. In order to gain…
The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…
The thermodynamics of the antiferromagnetic ordering transition in NiO and the photoelectron spectra in the antiferromagnetic phase are studied by the Variational Cluster Approximation. Using realistic Racah parameters to describe the…