相关论文: GdWN$_3$ is a Nitride Perovskite

We report synthesis, structural and magnetic (DC and AC) properties of Boron substituted MgCNi3 superconductor. A series of polycrystalline bulk samples Mg1.2C1.6-xBxNi3 (x = 0.0, 0.08 and 0.16) is synthesized through standard solid-state…

The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the…

The alkali-trihalogeno-germanates AGeX$_3$ with A a large single positive ion such as Rb, Cs, or organic radicals such as methyl ammonium (MA), and X a halogen (I, Br, Cl, F) along with the corresponding stannates (ASnX$_3$) and plumbates…

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…

The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…

We demonstrate fabrication of atomically sharp interfaces between nitride antiperovskite Mn$_{3}$GaN and oxide perovskites (La$_{0.3}$Sr$_{0.7}$)(Al$_{0.65}$Ta$_{0.35}$)O$_{3}$ (LSAT) and SrTiO$_{3}$ as paradigms of…

Antiperovskite nitrides with the general formula M$_3$N have attracted significant attention due to their tunable electronic and magnetic properties. Among them are many cobalt-based compounds predicted to exhibit high thermodynamic…

Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…

Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…

The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…

The wurtzite phase group III-Nitrides (AlN, GaN, InN) have attracted great interest due to their successful applications in the optoelectronics since the 90's. In this paper we perform a comprehensive study of AlN, GaN and InN structural…

At room temperature, GdMnO3 is a paraelectric and paramagnetic with a distorted perovskite structure of orthorhombic symmetry (space group Pnma). On cooling, it undergoes a phase transition sequence to a magnetic incommensurate phase…

Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…

Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…

The extraordinary properties of materials accompanying their phase transitions are exciting from the perspectives of scientific research and new applications. Most recently, Karothu et al.1 described guanidinium nitrate, [C(NH2)3]+[NO3]-,…

Microstructure uniformity of the Al-Nd target materials with Al11Nd3 significantly affects the performance of the fabricated film, which is widely used as wiring material in largesize thin-film transistor liquid crystal display (TFT-LCD)…

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…

The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…

Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. Here we report the structure, including oxygen and cation positions, of a…

Antiperovskite (APV) nitrides exhibit a diverse range of electronic properties, including superconductivity, magnetic effects, and nontrivial topological behaviors. In this study, we propose a new family of APV nitrides by incorporating…