Related papers: Structure and Bonding in Amorphous Red Phosphorus
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa…
Black phosphorus (BP) has recently emerged as an alternative 2D semiconductor owing to its fascinating electronic properties such as tunable bandgap and high charge carrier mobility. The structural investigation of few-layer BP, such as…
Phosphorus atomic chains, the utmost-narrow nanostructures of black phosphorus (BP), are highly relevant to the in-depth development of BP into one-dimensional (1D) regime. In this contribution, we report a top-down route to prepare atomic…
Amorphous solids remain outside of the classification and systematic discovery of new topological materials, partially due to the lack of realistic models that are analytically tractable. Here we introduce the topological Weaire-Thorpe…
Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Lithium phosphorus oxynitride (LiPON) is a well-known amorphous thin film solid electrolyte that has been extensively studied in the last three decades. Despite the promises to pair with Li metal anode and various cathode materials, the…
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of…
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…
The structure of the unnatural parity states of PsH, LiPs, NaPs and KPs are investigated with the configuration interaction and stochastic variational methods. The binding energies (in hartree) are found to be 8.17x10-4, 4.42x10-4,…
Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
This study presents a comprehensive analysis of the band structure in NiPS$_3$, a van der Waals layered antiferromagnet, utilizing high-resolution synchrotron-based angle-resolved photoemission spectroscopy (ARPES) and corroborative density…
A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in…
Assume a complete superstable theory is superstable, and let P be a class of regular types, typically closed under automorphisms of the monster and non-orthogonality. We define the notion of P-NDOP and prove the existence of…
Black phosphorous (BP) is one of the most interesting layered materials, bearing promising potential for emerging electronic and optoelectronic device technologies. The crystalline structure of BP displays in-plane anisotropy in addition to…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
We investigate the stability of possible order parameter configurations in clean layered heterostructures of the $SFS...FS$ type, where $S$ is a superconductor and $F$ a ferromagnet. We find that for most reasonable values of the geometric…