electronic structure

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...

متن کامل

effect of crystalline size on the structure of copper doped zirconia nanopaticles synthesized via sol-gel

Journal: :journal of nanostructures 2012

s. asadi h. abdizadeh y. vahidshad

the stabilized zirconia with different cu contents synthesized via sol-gel method. the samples were prepared by hydrolysis and condensation of orgnomatelic sol. after that the result gels were dried at 80 °c and then calcined at various temperatures. ِ the differential thermal analysis (dta), x-ray diffraction (xrd), field emission scanning electronic microscopy (fesem) and transmission electro...

متن کامل

توصیف توپولوژیکی گذار نیم‌فلزی بلور MnAs

ژورنال: پژوهش فیزیک ایران 2011

اکبرزاده, هادی, خسروی‌زاده, شکوفه, هاشمی‌فر, سیدجواد,

Topological analysis of the electronic charge density is introduced as a new tool for studying the electronic properties of the materials. In this method, the eigen values of the Hessian matrix of the electronic charge density as an scalar field are used to estimate the strength of the atomic bonds. We employ this method to study the half-metallic phase transition of MnAs in zinc blende structu...

متن کامل

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید