Related papers: Phosphorous dimerization in GaP at high pressure
Polycrystalline samples and single crystals of SmFeAs1-xPxO1-y were synthesized and grown employing different synthesis methods and annealing conditions. Depending on the phosphorus and oxygen content, the samples are either magnetic or…
Novel structural building blocks in compounds could induce interesting physical and chemical properties. Although phosphorus tends to form very different motifs, the existence of lone pair electrons has always prevented the formation of…
Phosphorus (P) in germanium (Ge) delta-doped layers are fabricated in ultra-high vacuum by adsorption of phosphine molecules onto an atomically flat clean Ge(001) surface followed by thermal incorporation of P into the lattice and epitaxial…
Single crystal and polycrystalline samples of MoP$_4$ with a black-phosphorus-derived structure have been successfully synthesized by a high-pressure technique. The polycrystalline samples show a large positive magnetoresistance and a small…
We show that oxidation of phosphorene can lead to the formation of a new family of planar (2D) and tubular (1D) oxides and sub-oxides, most of them insulating. This confers to black phosphorus a native oxide that can be used as barrier…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs; trigonal…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
Optical conductivity s(w) of PrRu4P12 has been studied under high pressure to 14 GPa, at low temperatures to 8 K, and at photon energies 12 meV-1.1 eV. The energy gap in s(w) at ambient pressure, caused by a metal-insulator transition due…
Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we present a first principles structure prediction study combined with NMR calculations which gives us…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…
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…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
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…