Related papers: Structural Phase Stability in Fluorinated Calcium …
A series of CaxCoO2 (0.15 <= x <= 0.40) materials have been prepared by means of ion exchange reaction from NaxCoO2. Transmission electron microscopy (TEM) measurements revealed a rich variety of structural phenomena resulting from cation…
We investigate stability and electronic properties of oxy- (=O) or imine- (=NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations. Our thermodynamic…
We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI$_{2}$ (X: Fe, Co, and Ni), a family of metal dihalides, using the first-principles calculations. The ground state,…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Hf substitution stabilizes the metastable body-centered cubic (bcc) $\alpha$-UH$3$ phase in uranium hydrides, enabling systematic measurements of its magnetic, thermodynamic, and transport properties. (UH$3$)${1-x}$Hf$x$ hydrides ($x =…
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
We consider the ground state properties of a trapped dipolar condensate under the influence of quantum fluctuations. We show that this system can undergo a phase transition from a low density condensate state to a high density droplet…
The discovery of ferroelectric HfO2 in thin films and more recently in bulk is an important breakthrough because of its silicon-compatibility and unexpectedly persistent polarization at low dimensions, but the origin of its ferroelectricity…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
Raman spectra of polycrystalline NdFeAsO1-xFx (x=0.0, 0.1, 0.2) compound have been systematically investigated as functions of temperature and fluorine concentration. Scanning electron microscopic and Raman microscopic characterization…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…