Exotic magnetic and electronic properties of layered <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CrI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> single crystals under high pressure

HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES

The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...

Electronic properties of Cs2TCNQ3 crystals grown under magnetic field

First-principles study of pentaerythritol tetranitrate single crystals under high pressure: vibrational properties

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Magnetic Properties of Lu2Co17-xSix Single Crystals

Abstract. Magnetic properties of Lu2Co17-xSix single crystals grown by the Czochralski method were investigated. The homogeneity range of Si substitution for Co extends up to x = 3.4. The unit cell volume, V, Curie temperature, TC, and spontaneous magnetic moment, Ms, decrease monotonously with increasing Si content. Upon Si substitution, the spin-reorientation transition occurring in Lu2Co17 a...