𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical investigations on KClxBr1−x, KClxI1−x and KBrxI1−x: A first-principles study

✍ Scribed by B. Amrani; A. Kazempoor; Sh. Khosravizadeh; F. El Haj Hassan; H. Akbarzadeh

Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
544 KB
Volume
403
Category
Article
ISSN
0921-4526

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

First-principles investigation of BNxP1−
First-principles investigation of BNxP1−x, BNxAs1−x and BPxAs1−x ternary alloys
✍ F. El Haj Hassan; H. Akbarzadeh 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 361 KB

First-principles calculations have been used to investigate the structural and electronic properties of boron ternary alloys (BN x P 1-x , BN x As 1-x and BP x As 1-x ) using full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We investigated the e

A First-Principles Study on Surface Magn
A First-Principles Study on Surface Magnetism of NixPd1?x (x = 0, 0.5, and 1.0) Overlayers on Cu(001) and Cu3Au(001)
✍ Gee Kim, In ;Il Lee, Jae ;Hong, Soon C. 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 82 KB 👁 2 views

We have performed first-principles calculations for the electronic structures of Ni 1--x Pd x / Cu 3 Au(001), interfacing at Cu layer by use of the all-electron full-potential linearized augmented plane wave (FLAPW) method, within the generalized gradient approximation (GGA). Ni/Cu(001) with the sam

Theoretical investigations on thallium h
Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (XF, C1, Br, and I)
✍ Peter Schwerdtfeger; Josef Ischtwan 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 977 KB

Relativistic and electron correlation effects in thallium halides TlXand TlX3 (X=F, C1, Br, and I) are investigated by extensive ab initio configuration interaction calculations. Spin-orbit coupling is included at the Hartree-Fock level for the diatomic TlBr and T1I. At the best level of treatment o