Related papers: Modulated, three-directional, and polar structural…
X-ray diffraction, dynamical mechanical analysis and infrared reflectivity studies revealed an antiferrodistortive phase transition in EuTiO3 ceramics. Near 300K the perovskite structure changes from cubic Pm-3m to tetragonal I4/mcm due to…
Low temperature studies of the behavior of the sound velocity and attenuation of acoustic modes have been performed on a single crystal NdFe_3(BO_3)_4. Transitions of the magnetic subsystem to the antiferromagnetically ordered state at T_N…
Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe$_2$. We find soft phonon modes in a large parts of the Brillouin zone indicating the strong-coupling nature of a…
GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature $T_c$ well below the melting point. Its consequences on material…
We present angle-resolved photoemission spectroscopy of Eu(1-x)Gd(x)O through the ferromagnetic metal-insulator transition. In the ferromagnetic phase, we observe Fermi surface pockets at the Brillouin zone boundary, consistent with density…
The challenge of achieving ultrafast switching of electric polarization in ferroelectric materials remains unsolved, as there is no experimental evidence of such switching to date. In this study, we have developed an enhanced model that…
We present an X-ray diffuse scattering study of the pretransitional structural fluctuations of the magneto-elastic transition in alpha'-NaV2O5. This transition is characterized by the appearance below Tsp~35K of satellite reflections at the…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and metal to semiconductor transition corresponding to first order structural phase transition near 400 K in Ca3Co4O9.…
We report X-ray structural studies of the metal-insulator phase transition in bismuth ferrite, BiFeO3, both as a function of temperature and of pressure (931 oC at atmospheric pressure and ca. 45 GPa at ambient temperature). Based on the…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
The phonon scattering processes on the three solid phases of ethanol are investigated by means of thermal conductivity, light and neutron scattering measurements as well as molecular dynamics simulations on single-crystalline models for the…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
We measured the temperature dependent infrared reflectivity spectra of TbMnO3 with the electric field of light polarized along each of the three crystallographic axes. We analyzed the effect, on the phonon spectra, of the different phase…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
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…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
First principles calculations based on the density functional theory within the local spin density approximation plus U(LSDA+U)scheme, show rhombohedral Bi$_2$FeTiO$_6$ is a potential multiferroic in which the magnetism and ferroelectricity…
Theoretical analysis based on the Landau-Ginzburg-Devonshire (LGD) theory is used to show that the product effect of flexoelectricity and rotostriction can lead to a spontaneous polarization in the vicinity of antiphase boundaries,…