Related papers: Structural relaxation around substitutional Cr3+ i…
The synthesis, structural description, temperature dependent magnetic susceptibilities and field dependent magnetizations of a series of rare earth garnets of the form Li3RE3Te2O12 (RE = Y, La, Pr, Nd, Sm-Lu) are reported. The structure of…
Metal-insulator transitions strongly coupled with lattice were found in Bi1-xLaxNiO3. Synchrotron X-ray powder diffraction revealed that pressure (P ~ 3 GPa, T = 300 K), temperature (T ~ 340 K, x = 0.05), and La-substitution (x ~ 0.075, T =…
We report the anisotropic magnetic properties of Ho2Ge2O7 determined from dc and ac magnetization, specific heat and powder neutron diffraction experiments. The magnetic lanthanide sublattice, seen in our refinement of the tetragonal…
This paper deals with the photochemical preparation of nanomaterials with garnet structure. Ce3+ and Mg2+ doped Lu2.5Gd0.5Ga2Al3O12 powders were prepared by using UV irradiation of aqueous solutions with low-pressure mercury lamps and…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
Using X-ray diffraction, DSC and magnetization measurements, a magnoestructural map of the (Mn,Fe)3(Si,P) system was assembled and reported in the current paper. Besides the already known cubic phase for Mn3-xFexSi system and the tetragonal…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…
The magnetic susceptibilities and specific heats of the crystalline garnet and glass forms of Mn3Al2Si3O12 are reported. This allows a direct comparison of the degree of magnetic frustration of the triangle-based garnet lattice and the…
We study the energetic stability and the local electronic structure of the general twisted trilayer graphene (TTG) with the top and bottom layers rotated with respect to the middle layer respectively by $\theta$ and $\theta'$. Approximate…
In this work, the structural and transport properties of (Nd0.7-xLax)Sr0.3MnO3 manganites with x = 0, 0.1 and 0.2 prepared by solid state reaction route are studied. These compounds are found to be crystallized in orthorhombic structural…
The (111) facet of magnetite (Fe$_3$O$_4$) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT)…
Electronic band structure calculations using the augmented spherical wave method have been performed for CuCrO2. For this antiferromagnetic (T_N = 24 K) semiconductor crystallizing in the delafossite structure, it is found that the valence…
We have synthesized various samples of the $x=2/3$ phase of sodium cobaltate Na$_{x}$CoO$_{2}$ and performed X-ray powder diffractions spectra to compare the diffraction with the structure proposed previously from NMR/NQR experiments [H.…
We report the discovery of an ultra-stable antiferromagnetic two-dimensional (2D) CrF3 phase that is energetically more favorable than the traditionally assumed hexagonal structure. Using first-principles calculations and evolutionary…
The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
Crystal structure, electronic state of Ir$^{4+}$, and magnetic properties of the antifluorite compound K$_2$IrBr$_6$ are studied using high-resolution synchrotron x-ray diffraction, resonant inelastic x-ray scattering (RIXS), thermodynamic…
Solid solutions of the magnetic insulators Ba3Cr2O8 and Sr3Cr2O8 (Ba3-xSrxCr2O8) have been prepared in polycrystalline form for the first time. Single crys- talline material was obtained using a mirror image floating zone technique. X-ray…
We performed calculations of electronic, optical and transport properties of graphene on hBN with realistic moir\'e patterns. The latter are produced by structural relaxation using a fully atomistic model. This relaxation turns out to be…
In this work we study the relaxation of the system of strongly correlated electrons, at charge neutrality, when the chemical potential undergoes a local change. This setup is a model for for the X-ray absorbtion edge study in the…