Related papers: Ab initio study of compressed Ar(H2)2: structural …
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
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…
We investigated the nature of the freezing in the geometrically frustrated Heisenberg spin-glass Y2Mo2O7 by measuring the temperature dependence of the static internal magnetic field distribution above the spin-glass temperature, Tg, using…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
In a pressure-temperature (P-T) diagram for synthesizing IrTe2 compounds, the well-studied trigonal (H) phase with the CdI2-type structure is stable at low pressures. The superconducting cubic (C) phase can be synthesized under higher…
In the first paper of this series (Paper I) we computed time dependent simulations of multifluid shocks with chemistry and a transverse magnetic field frozen in the ions, using an adaptive moving grid. In this paper, we present new…
We perform first principles calculations on CaFe2As2 under hydrostatic pressure. Our total energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at P=0, a non-magnetic collapsed…
Despite extensive work on high-temperature superconductors, the critical behavior of an incipient condensate has so far been studied exclusively under equilibrium conditions. Here, we excite Bi2Sr2CaCu2O8+d with a femtosecond laser pulse…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at…
The Zintl compound AIn2X2 (A = Ca, Sr, and X = P, As), as a theoretically predicted new non-magnetic topological insulator, requires experiments to understand their electronic structure and topological characteristics. In this paper, we…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
The heavy fermion intermetallic compound URu2Si2 exhibits a "hidden-order" phase below the temperature of 17.5 K, which supports both anomalous metallic behavior and unconventional superconductivity. While these individual phenomena have…
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
75As-zero-field nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements are performed on CaFe2As2 under pressure. At P = 4.7 and 10.8 kbar, the temperature dependences of nuclear-spin-lattice relaxation rate…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…