A molecular calculation of electronic properties of layered crystals. II. Periodic small cluster calculation for graphite and boron nitride

Xα-SW calculations of the electronic str

Xα-SW calculations of the electronic structure and magnetic properties of exchange-coupled transition-metal clusters. Cu(II) dimers as models for CuO2 layers in high-Tc superconductors

✍ Alessandro Bencini; Dante Gatteschi 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 418 KB

The X~U-SW-VB model has been applied to compute the singlet-triplet separation in the model complex [ (OH),Cu(p-0 )Cu( OH),] 6-whose geometric and bonding parameters were fixed at the values observed in the crystal strncture of YBaZCu#\_v. The calculations show that a strong antiferromagnetic inter