𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2

✍ Scribed by ShiQuan Feng; XinLu Cheng

Publisher
Elsevier
Year
2011
Tongue
English
Weight
605 KB
Volume
966
Category
Article
ISSN
2210-271X

No coin nor oath required. For personal study only.

✦ Synopsis

a b s t r a c t

In this paper, both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used to investigate the structural and electronic properties of the b modification of CdP 2 (b-CdP 2 ) at zero pressure. In addition, the energy band structure, electron density of states (DOS) and projected density of states (PDOS) analysis of b-CdP 2 are presented. What is more, we study the properties of b-CdP 2 in the pressure range of 0-20 GPa, show the variations of the cell volume and band gap with the pressure for both LDA and GGA approximation. Then, the bulk modulus B 0 and its first pressure derivative B 0 0 obtained by fitting different equations of state (EOS) to the pressure-volume (P-V) relation at ambient pressure are presented and compared with the available experimental data. At the end of our study, we for the first time find that a pressure-induced structural phase transition from the tetragonal phase (b-CdP 2 ) to a orthorhombic phase (a-CdP 2 ) when the pressure is increased to a value between 20 and 25 Gpa in theory.

📜 SIMILAR VOLUMES

ChemInform Abstract: Phase Transition In
ChemInform Abstract: Phase Transition Induced by Pressure in TbCrO4 Oxide: Relationship Structure—Properties.
✍ E. Climent; J. M. Gallardo; J. Romero de Paz; N. Taira; R. Saez Puche 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 16 KB 👁 1 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

An ab initio theoretical study of electr
An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media
✍ S. K. Mishra; P. C. Mishra 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 1 views

## Abstract Molecular geometries of two structural forms of 2′‐deoxyguanosine (keto‐N9R and keto‐N7R, R = the sugar moiety) considering both the C2′‐endo and C3′‐endo conformations of the sugar ring and those of the complexes of these species with two water molecules each were optimized employing t