Local Structure and Spin Transition in Fe2O3 Hematite at High-Pressure

The pressure evolution of the local structure of Fe2O3 hematite has been determined for the first time by extended x-ray absorption fine structure up to 79 GPa. The comparison to the different high-pressure forms proposed in the literature suggests that the orthorhombic structure with space group Aba2 is the most probable. The crossover from Fe high-spin to low-spin states with pressure increase has been monitored from the pre-edge region of the Fe K-edge absorption spectra. The "simultaneous" comparison with the local structural changes allows us to definitively conclude that it is the electronic transition that drives the structural transition and not viceversa

Diamond anvil cell using boron-doped diamond electrodes covered with undoped diamond insulating layer

Diamond anvil cell using boron-doped metallic diamond electrodes covered with undoped diamond insulating layer have been developed for electrical transport measurements under high pressure. These designed diamonds were grown on a bottom diamond anvil via a nanofabrication process combining microwave plasma-assisted chemical vapor deposition and electron beam lithography. The resistance measurements of high quality FeSe superconducting single crystal under high pressure were successfully demonstrated by just putting the sample and gasket on the bottom diamond anvil directly. The superconducting transition temperature of FeSe single crystal was enhanced up to 43 K by applying uniaxial-like pressure

High-pressure and high-temperature synthesis of heavy lanthanide sesquisulfides Ln2S3 ( Ln=Yb and Lu)

Detailed pressure-temperature phase diagrams of heavy lanthanide sesquisulfides Ln2S3 (Ln = Yb and Lu) have been investigated by in-situ x-ray diffraction experiments under high pressure and high temperature using synchrotron radiation and multi-anvil press. Based on the results of the in-situ observation, the single γ-phase (Th3P4-type structure, I3d) samples of Ln2S3 (Ln = Yb and Lu) have been synthesized under high pressure. The physical properties of the compounds were studied by electrical resistivity, specific heat, and magnetic susceptibility measurements between 2 K and 300 K

Interplay of the electronic and lattice degrees of freedom in A_{1-x}Fe_{2-y}Se_{2} superconductors under pressure

The local structure and electronic properties of Rb$_{1-x}$Fe$_{2-y}$Se$_2$ are investigated by means of site selective polarized x-ray absorption spectroscopy at the iron and selenium K-edges as a function of pressure. A combination of dispersive geometry and novel nanodiamond anvil pressure-cell has permitted to reveal a step-like decrease in the Fe-Se bond distance at $p\simeq11$ GPa. The position of the Fe K-edge pre-peak, which is directly related to the position of the chemical potential, remains nearly constant until $\sim6$ GPa, followed by an increase until $p\simeq 11$ GPa. Here, as in the local structure, a step-like decrease of the chemical potential is seen. Thus, the present results provide compelling evidence that the origin of the reemerging superconductivity in $A_{1-x}$Fe$_{2-y}$Se$_2$ in vicinity of a quantum critical transition is caused mainly by the changes in the electronic structure

Wear resistance of nano-polycrystalline diamond with various hexagonal diamond contents

Wear resistance of nano-polycrystalline diamond (NPD) rods containing various amounts of hexagonal diamond has been tested with a new method for practical evaluation of the wear–resistance rate of superhard ceramics, in addition to the measurements of their Knoop hardness. The wear resistance of NPD has been found to increase with increasing synthesis temperature and accordingly decreasing proportion of hexagonal diamond. A slight increase in Knoop hardness with the synthesis temperature also has been observed for these samples, consistent with the results of the wear–resistance measurements. These results suggest that the presence of hexagonal diamond would not yield any observable increase in both hardness and wear resistance of NPD, contradictory to a recent prediction suggesting that hexagonal diamond is harder than cubic diamond. It is also demonstrated that NPD is superior to single crystal diamond in terms of relatively homogeneous wearing without any significant chipping/cracking.Зносостійкість нано-полікристалічних алмазних (НПА) стрижнів, з різним вмістом гексагонального алмазу, була протестована новим методом практичної оцінки швидкості зносу надтвердої кераміки, додатково до вимірюваня їх твердості по Кнупу. Було виявлено, що зносостійкість НПА збільшується зі зростанням температури синтезу і, відповідно, зі зменшенням частки гексагональних алмазів. Також, відповідно до результатів вимірювань зносостійкості, для цих зразків спостерігалося невелике збільшення твердості по Кнупу з температурою синтезу. Ці результати дозволяють припустити, що присутність гексагональних алмазів не приводить до будь-якого помітного збільшення як твердості, так і зносостійкості НПА, що суперечить недавньому припущенню про те, що гексагональний алмаз твердіший, ніж кубічний. Також показано, що НПА перевершує монокристал алмазу з точки зору відносно однорідного зношування без значних відколів/тріщин.Износостойкость нано-поликристаллических алмазных (НПА) стержней, с различным содержанием гексагонального алмаза, была протестирована новым методом практической оценки скорости износа сверхтвердой керамики, в дополнение к измерениям их твердости по Кнупу. Было обнаружено, что износостойкость НПА увеличивается с ростом температуры синтеза и, соответственно, с уменьшением доли гексагональных алмазов. Также, в соответствии с результатами измерений износостойкости, для этих образцов наблюдалось небольшое увеличение твердости по Кнупу с температурой синтеза. Эти результаты позволяют предположить, что присутствие гексагональных алмазов не приводит к какому-либо заметному увеличению как твердости, так и износостойкости НПА, что противоречит недавнему предположению о том, что гексагональный алмаз тверже, чем кубический. Также показано, что НПА превосходит монокристалл алмаза с точки зрения относительно однородного изнашивания без значительных сколов/трещин

Short-range order of compressed amorphous GeSe2

The structure of amorphous GeSe2 (a-GeSe2) has been studied by means of a combination of two-edges X-ray absorption spectroscopy (XAS) and angle-dispersive X-ray diffraction under pressures up to about 30 GPa. Multiple-edge XAS data-analysis of a-GeSe2 at ambient conditions allowed us to reconstruct and compare the first-neighbor distribution function with previous results obtained by neutron diffraction with isotopic substitution. GeSe2 is found to remain amorphous up to the highest pressures attained, and a reversible 1.5 eV red-shift of the Ge K-edge energy indicating metallization, occurs between 10 GPa and 15 GPa. Two compression stages are identified by XAS structure refinement. First, a decrease of the first-neighbor distances up to about 10 GPa, in the same pressure region of a previously observed breakdown of the intermediate-range order. Second, an increase of the Ge-Se distances, bond disorder, and of the coordination number. This stage is related to a reversible non-isostructural transition involving a gradual conversion from tetra- to octa-hedral geometry which is not yet fully completed at 30 GPa

Data-driven Exploration of New Pressure-induced Superconductivity in PbBi2_2Te4_4 with Two Transition Temperatures

Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials database named AtomWork. We focused on PbBi$_2$Te$_4$ which has the similar electronic band structure and the same crystal structure with those of a pressure-induced superconductor SnBi2Se4 explored by the same data-driven approach. The PbBi$_2$Te$_4$ was successfully synthesized as single crystals using a melt and slow cooling method. The core level X-ray photoelectron spectroscopy analysis revealed Pb2+, Bi3+ and Te2- valence states in PbBi$_2$Te$_4$. The thermoelectric properties of the PbBi$_2$Te$_4$ sample were measured at ambient pressure and the electrical resistivity was also evaluated under high pressure using a diamond anvil cell with boron-doped diamond electrodes. The resistivity decreased with increase of the pressure, and two pressure-induced superconducting transitions were discovered at 3.4 K under 13.3 GPa and at 8.4 K under 21.7 GPa. The data-driven approach shows promising power to accelerate the discovery of new thermoelectric and superconducting materials

A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --

The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T. Hoshi, Y. Iguchi and T. Fujiwara, Phys. Rev. B72 (2005) 075323). The present ab initio calculation confirms the predicted stepped structure and its bias-dependent STM image. Moreover, two (meta)stable step-edge structures are found and compared. The investigation is carried out also for Ge(111)-2x1 surfaces, so as to construct a common understanding among elements. The present study demonstrates the general importance of the hierarchical research between large-scale and ab initio electronic structure theories.Comment: 5 pages, 4 figures, to appear in Physica