Intermediate 4fbonding structure for samarium under pressure

Structure of liquid SnSe under pressure

Introduction IV-VI compounds are regarded as average group V material. In crystalline group V elements and IV-VI compounds, the Peierls distortion occurs. Strong bonds with short bond length and relatively weak bonds with long bond length coexist in the crystal. Therefore anisotropic contraction of the local structure is expected under pressure [1]. In crystalline SnSe, atoms form two dimension...

Electronic Structure of Materials under Pressure

Parameter-free calculations based on the density-functional theory are used to examine high-pressure phases of solids. For the elemental semiconductors, as represented by Si, the high-pressure phases are examined in some detail, and particular attention is paid to the Si-VI orthorhombic (Cmca) structure which was resolved only very recently. For III-V semiconductors the optimization of the stru...

Structure of supercooled and glassy water under pressure.

We use molecular-dynamics simulations to study the effect of temperature and pressure on the local structure of liquid water in parallel with neutron-scattering experiments. We find, in agreement with experimental results, that the simulated liquid structure at high pressure is nearly independent of temperature, and remarkably similar to the known structure of the high-density amorphous ice. Fu...

Electronic structure and magnetic state of transuranium metals under pressure.

The electronic structures of bcc Np, fcc Pu, Am, and Cm pure metals under pressure have been investigated employing the LDA + U method with spin-orbit coupling (LDA + U + SO). The magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the...

Structure and stability of ZrSiO 4 under hydrostatic pressure