Related papers: Fluorides of silver under large compression
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…
Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by a high-throughput first-principles calculation from an inorganic materials…
Hybrid density functional calculations are performed for a variety of systems containing d9 ions (Cu2+, Ag2+), and exhibiting quasi-one-dimensional magnetic properties. In particular we study fluorides containing these ions in a rarely…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
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…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases -- Cu2F5 and CuF3. Cu2F5 comprises two interacting magnetic…
AgF2 has been proposed as a cuprate analogue which requires strong correlation and marked covalence. On the other hand, fluorides are usually quite ionic and 4d transition metals tend to be less correlated than their 3d counterparts, which…
UCoGe is one of the few compounds showing the coexistence of ferromagnetism and superconductivity at ambient pressure. With T_Curie = 3 K and T_SC = 0.6 K it is near a quantum phase transition; the pressure needed to suppress the magnetism…
We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…
The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we…
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter. 2012 Sep 12; 24(36): 362202.] and it was consequently…
Meta-GGA calculations of the ambient and high-pressure polymorphs of silver difluoride indicate that the compression-induced structural changes lead to a 3.5-fold increase in the strength of antiferomagnetic spin-spin interactions resulting…
We report the novel pressure(P)-temperature(T) phase diagrams of antiferromagnetism (AF) and superconductivity (SC) in CeRhIn$_5$, CeIn$_3$ and CeCu$_2$Si$_2$ revealed by the NQR measurement. In the itinerant helical magnet CeRhIn$_5$, we…
The temperature dependent electrical resistivity of single crystalline SrFe2As2 and BaFe2As2 has been measured in a liquid medium, modified Bridgman anvil cell for pressures in excess of 75 kbar. These data allow for the determination of…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
We study electronic properties of AA-stacked graphene bilayers. In the single-particle approximation such a system has one electron band and one hole band crossing the Fermi level. If the bilayer is undoped, the Fermi surfaces of these…
High pressure in-situ synchrotron X-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature and four phases were identified. Phase I ({\beta}-Ag2Te) transformed into phase II at 2.4 GPa, and phase III and…
Spinel compound, MgV$_2$O$_4$, known as a highly frustrated magnet has been extensively studied both experimentally and theoretically for its exotic quantum magnetic states. However, due to its intrinsic insulating nature in its…