Related papers: Experimental and theoretical study of SbPO4 under …
In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V semiconductors. Using {\em ab initio} density functional…
Among hundreds of spinel oxides, LiTi2O4 (LTO) is the only one that exhibits superconductivity (Tc ~13 K). Although the general electron-phonon coupling is still the main mechanism for electron pairing in LTO, unconventional behaviors such…
Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
The recent discovery of the spin supersolid candidate Na$_2$BaCo(PO$_4$)$_2$ stimulates numerous research interest on the triangular-lattice transition-metal phosphates. Here we report a comprehensive study on the structural, magnetic and…
The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…
Anisotropy refers to the property of a material exhibiting directionally dependent features. In this paper, we introduce black phosphorous (BP), the most stable allotrope of phosphorus in layered orthorhombic structure with a bandgap of 0.3…
Research on black phosphorus (BP) has been experiencing a renaissance over the last few years, after the demonstration that few-layer BP exhibits high carrier mobility and a thickness-dependent band gap. For a long time, bulk BP is also…
We investigate unusual surface plasmons polariton (SPP) propagation and light-matter interactions in ultrathin black phosphorus (BP) films, a 2D material that exhibits exotic electrical and physical properties due to its extremely…
Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, including such classes of materials as, metals, semiconductors, superconductors, or minerals. In particular, the phase…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…
Structural and ion-ordering phase transitions limit the viability of sodium-ion intercalation materials in grid scale battery storage by reducing their lifetime. However, the combination of phenomena in nanoparticulate electrodes creates…
The crystal lattice of Sr$_2$IrO$_4$ is investigated with synchrotron X-ray powder diffraction under hydrostatic pressures up to $P=43$ GPa and temperatures down to $20$ K. The tetragonal unit cell is maintained over the whole investigated…
In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…
We have studied polycrystalline Yb4LiGe4, a ternary variant of the R5T4 family of layered compounds characterized by a very strong coupling between the magnetic and crystallographic degrees of freedom. The system is mixed valent, with…
Within the past few years, atomically thin black phosphorus (BP) has been demonstrated as a fascinating new 2D material that is promising for novel nanoelectronics and nanophotonics applications, due to its many unique properties such as…
We have measured resistivity as a function of temperature and pressure of Ti4O7 twinned crystals using different contact configurations. Pressures over 4kbar depress the localization of bipolarons and allow the study of the electrical…
The effect of compression on the magnetic ground state of Sr$_2$IrO$_4$ is studied with x-ray resonant techniques in the diamond anvil cell. The weak interlayer exchange coupling between square-planar 2D IrO$_2$ layers is readily modified…
We report a high-pressure study of tetragonal scheelite-type CaMoO4 up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density-functional theory calculations.…
The tetraboride HoB4 crystallizes in a tetragonal structure (space group P4/mbm), with the Ho atoms realizing a Shastry-Sutherland lattice. It orders antiferromagnetically at TN1 = 7.1 K and undergoes further magnetic transition at TN2 =…