Within the RCo$_2$ family of compounds, a structural distortion linked with the onset of magnetic ordering around the critical temperature can be observed. One of the less explored RCo$_2$ compounds is TmCo$_2$ probably due to its low Curie temperature. Exceptionally this compound, given its position at the end of the ferrimagnetic series, shows discrepancies in the ordering of the Co sub-lattice because of a weak Weiss molecular field. In this paper we focus on the structural distortion in TmCo$_2$, which appears together with the magnetic ordering around the critical temperature of $T_{C}\sim3.6$~K. Poly-crystals as well as single-crystals of TmCo$_2$ were used in our experiments. For both kinds of samples we observed the same type of the rhombohedral distortion along the [111] direction from the cubic Fd$\bar{3}$m to R$\bar{3}$m space group. The relation between observed magnetic and structural properties in this compound is discussed.
LaOBiS2-type materials have drawn much attention recently because of various interesting physical properties, such as low-temperature superconductivity, hidden spin polarization, and electrically tunable Dirac cones. However, it was generally assumed that each LaOBiS2-type compound has a unique and specific crystallographic structure (with a space group P4/nmm) separated from other phases. Using first-principles total energy and stability calculations we confirm that the previous assignment of the centrosymetric P4/nmm structure to LaOBiS2 is incorrect as a phonon instability renders this stru…
We report the pressure dependence of perovskite distortions in rare-earth (R) orthochromites (RCrO3) probed using Raman scattering in order to investigate the origin of structural transition from orthorhombic Pnma to rhombohedral R-3C phase in LaCrO3. The pressure induced changes in octahedral tilt modes demonstrates that tilt distortions are suppressed in LaCrO3 and are enhanced in the remaining members of RCrO3 family. This crossover between the two opposite pressure behaviors occurs at a critical R-ion radius of 1.20 Å. We attempted to establish the relation between this unusual crossover a…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal structures utilizing the distortion modes and compute their energies with single-point DFT calculations. We then train a ML model to identify low-energy configurations on the material's high-dimensional potential energy surface. Here, we use BiFeO3 as a case study and explore its phase space by tuning the amplitudes of linear combinations of a finite set of dist…
The local structural distortions in polydomain ferroelectric PbTiO3/SrTiO3 superlattices are investigated by means of high spatial and energy resolution electron energy loss spectroscopy combined with high angle annular dark field imaging. Local structural variations across the interfaces have been identified with unit cell resolution through the analysis of the energy loss near edge structure of the Ti-L2,3 and O-K edges. Ab-initio and multiplet calculations of the Ti-L2,3 edges provide unambiguous evidence for an inhomogeneous polarization profile associated with the observed structural dist…
Ordering of Interstitial Iron Atoms and Local Structural Distortion Induced by Iron Polycomplex in Fe1+yTe1-xSex as Seen via Transmission Electron Microscopy
Our density functional study reveals a peculiar relation between the normalized Th content i.e. Th/(U+Th) and the hydrostatic pressure enforcing zircon to reidite type transition in uranothorite solid solution. We found that the transition pressure exhibits a minimum when Th/(U+Th) = 0.50 i.e. when the unit cell contains equal amount of U and Th. Any change in normalized Th content, as we move towards the U and Th end-members of the series, shows a significant jump in zircon-reidite transition pressure. In order to explain this behavior, we proposed a novel method of quantifying the distortion…
We have studied the crystal structure and magnetic properties of the organic radical cation salt, BBDTA-InCl4. This material formed a one-dimensional coordination polymer, whose structure was characteristic of inorganic spin-Peierls materials. Magnetic measurements indicated the spin-Peierls transition like behavior at 108 K, which was higher than those typically observed for the other organic spin-Peierls materials. The structural aspects of the lattice distortion from X-ray diffraction measurements at 50 K have been discussed.
Single crystals of RCo$_{2}$Ge$_{2}$ (R = Y, La-Nd, Sm-Tm) were grown using a self-flux method and were characterized by room-temperature powder x-ray diffraction; anisotropic, temperature and field dependent magnetization; temperature and field dependent, in-plane resistivity; and specific heat measurements. In this series, the majority of the moment-bearing members order antiferromagnetically; YCo$_{2}$Ge$_{2}$ and LaCo$_{2}$Ge$_{2}$ are non-moment-bearing. Ce is trivalent in CeCo$_{2}$Ge$_{2}$ at high temperatures, and exhibits an enhanced electronic specific heat coefficient due to Kondo e…
We report a detailed high-temperature powder neutron diffraction investigation of the structural behavior of the multiferroic GaFeO3 between 296 and 1368 K. Temperature dependent neutron diffraction patterns do not show any appreciable change either in intensity or appearance/disappearance of the observed peaks upto 1368 K, ruling out any structural transition in the entire temperature range. The lattice parameters and volume exhibit normal thermal expansion behaviour, indicating the absence of any structural changes with increasing temperature. The origin of the magnetoelectric couplings and …
Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloys
Helmholtz-Zentrum Berlin für Materialien und Energie (HZB)（柏林亥姆霍兹材料能源中心）；Institute of Solid State Physics, University of Latvia（拉脱维亚大学固体物理研究所）；Department of Metallurgical and Materials Engineering, Indian Institute of Technology Patna（巴特那印度理工学院冶金与材料工程系）；Deutsches Elektronen-Synchrotron DESY（德国电子同步辐射中心）；Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum（鲁尔大学波鸿跨学科先进材料模拟中心）；Department of Computational Materials Design, Max-Planck-Institute for Sustainable Materials（马普可持续材料研究所计算材料设计系）；Institute for Materials Science, University of Stuttgart（斯图加特大学材料科学研究所）；Institute of Materials Physics, University of Münster（明斯特大学材料物理研究所）
We have investigated magnetic, electrical and thermal transport properties (Seebeck effect and thermal conductivity) of LaSr$_{2}$Mn$_{2-y}$Cr$_{y}$O$_{7}$ polycrystalline samples ($y$=0.1, 0.2, 0.4 and 0.6). The Cr$^{3+}$ substitution for Mn$^{3+}$ sites causes a removal of $d_{x^2-y^2}$ orbital of $e_g$-electron resulting in a volume shrinkage of lattice. Magnetic measurements reveal the appearance of a glassy behavior for Cr-doped samples, accompanied by both a collapse of the A-type antiferromagnetic structure and the growth of ferromagnetic clusters. Cr-doping effect on electrical transpo…
The electronic Seebeck response in a conductor involves the energy-dependent mean free path of the charge carriers and is affected by crystal structure, scattering from boundaries and defects, and strain. Previous photothermoelectric (PTE) studies have suggested that the thermoelectric properties of polycrystalline metal nanowires are related to grain structure, though direct evidence linking crystal microstructure to the PTE response is difficult to elucidate. Here, we show that room temperature scanning PTE measurements are sensitive probes that can detect subtle changes in the local Seebeck…
We show that the non-homogeneous charged layer distribution of the LaAlO 3 /SrT iO 3 heterostructure undergoing interface reconstruction is the density wave ground state of the well known anharmonic lattice model described by the λϕ 4 continuum model. The two dimensional planar structure of the charged surfaces with alternating polarity leads to an effective one dimensional model, with fermions coupled to the planar distortions acting as long wavelength optical phonons in one dimension. The Hamiltonian with the desired anharmonicity for describing the non-homogeneous density wave type distorti…
X-ray and Neutron diffraction as well as muon spin relaxation and Mössbauer experiments performed on SrFe$_2$As$_2$ polycrystalls confirm a sharp first order transition at $T_0 = 205$,K corresponding to an orthorhombic phase distortion and to a columnar antiferromagnetic Fe ordering with a propagation vector (1,0,1), and a larger distortion and larger size of the ordered moment than reported for BaFe$_2$As$_2$. The structural and the magnetic order parameters present an remarkable similarity in their temperature dependence from $T_0$ down to low temperatures, showing that both phenomena are in…
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have found that the perovskite type crystal structure remains stable up to 40 GPa, the highest pressure reached in the experiments. The evolution of unit-cell parameters with pressure has indicated an anisotropic compression. The room-temperature pressure-volume equation of state is obtained from the experiments. From the evolution of microscopic structural para…
The properties of RbBi$_2$, a 4.15 K superconductor, were investigated using magnetic field, pressure and neutron diffraction. Under hydrostatic pressure, an almost 50 % reduction of T$_c$ is observed, linked to a low Debye temperature estimated at 165 K. The resistivity and magnetic susceptibility were measured on quenched and slow-cooled polycrystalline samples. The resistivity follows a low temperature power-law dependence in both types of samples, while the diamagnetic susceptibility, $χ$, is dependent on the sample cooling history. Slow-cooled samples have a $χ= -1$ while quenched samples…
