✦ LIBER ✦

First-principles calculations of the structural, elastic, electronic and optical properties of orthorhombic LiGaS2 and LiGaSe2

✍ Scribed by Tian-hui Ma; Chun-hui Yang; Ying Xie; Liang Sun; Wei-qiang Lv; Rui Wang; Yu-lan Ren

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 363 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2009.08.091

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structural, electronic and optical prope

Structural, electronic and optical properties of orthorhombic from first principles calculations

✍ C.A. Barboza; J.M. Henriques; E.L. Albuquerque; E.W.S. Caetano; V.N. Freire; J.A 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 526 KB

Electronic and optical properties of CuG

Electronic and optical properties of CuGaS2: First-principles calculations

✍ Bin Xu; Xingfu Li; Zhen Qin; Congguo Long; Dapeng Yang; Jinfeng Sun; Lin Yi 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 593 KB

Electronic structure and optical properties of CuGaS 2 are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS 2 is a se

Structural and elastic properties of AlB

Structural and elastic properties of AlB2 compound via first-principles calculations

✍ Ke Liu; Xiao-Lin Zhou; Xiang-Rong Chen; Wen-Jun Zhu 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 265 KB

The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB 2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter scheme in the frame of density function

First-principles calculations of structu

First-principles calculations of structural, electronic, optical and elastic properties of magnesite MgCO3 and calcite CaCO3

✍ M.G. Brik 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 667 KB

First-principles study of structural, op

First-principles study of structural, optical and elastic properties of cubic HfO2

✍ Qijun Liu; Zhengtang Liu; Liping Feng; Bing Xu 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 288 KB

The structural, optical and elastic properties of cubic HfO 2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The groundstate properties such as lattice parameter and bulk modulus were calculated and these results a

First-principles study of structural, el

First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

✍ Chenliang Li; Biao Wang; Rui Wang; Hai Wang; Xiaoyan Lu 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 244 KB

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO 3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO 3 has been con