Journals
  Publication Years
  Keywords
Search within results Open Search
Please wait a minute...
For Selected: Toggle Thumbnails
LINEARIZED AUGMENTED PLANE-WAVE CALCULATION OF COHESIVE ENERGY OF BINARY COMPOUNDS
ZHANG Jian-zhong, ZHOU Yu-mei, WANG Ding-sheng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2000, 17 (5): 467-475.  
Abstract295)      PDF (245KB)(766)      
The total energy and cohesive energy of typical binary compounds, namely, NiAl, SiC, GaAs, MgS and NaCl, are studied by using he linearized augmented plane-wave method. Special emphasis is put on the effects of the choice of muffin-tin radii of the two elements. Results show that, for closely packed alloy NiAl, the variation of MT radius yields little change to the total energy; and the atomic covalent radii could be used in setting the MT radii for covalent crystals such as SiC and GaAs; but the ionic radii are not appropriate for crystals with strong ionic bonds such as MgS and NaCl due to a large number of core electrons lost out of the mufin-tin spheres of cations. The calculated cohesive energies with proper choice of muffin-tin radii are in good agreement with experimental results.
Related Articles | Metrics