✦ LIBER ✦

Half-metallicity and strong exchange interactions of CuCrSe2 in chalcopyrite structure: A first-principles calculation

✍ Scribed by Yu, L.H.

Book ID: 119220303
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 441 KB
Volume: 65
Category: Article
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2012.07.041

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A universal trend of structural, mechani

A universal trend of structural, mechanical and electronic properties in transition metal (M=V, Nb, and Ta) borides: First-principle calculations

✍ Yao, Tiankai; Wang, Yachun; Li, Hui; Lian, Jie; Zhang, Jingwu; Gou, Huiyang 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 783 KB

First-principle total energy calculations are employed to provide a fundamental understanding of the structural, mechanical, and electronic properties of transition metal (M = V, Nb, and Ta) borides with different boron concentrations (M 2 B, M 3 B 2 , MB, M 5 B 6 , M 3 B 4 , M 2 B 3 , and MB 2 ). T

Volume dependence of the exchange intera

Volume dependence of the exchange interaction and Curie temperature in Co2MGa (Mâ=âTi and Fe): A first-principles study

✍ Liu, X. B.; Altounian, Z. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 365 KB

Comparative Study of Multiplet Structure

Comparative Study of Multiplet Structures of Mn$^{4+}$ in K$_{2}$SiF$_{6}$, K$_{2}$GeF$_{6}$, and K$_{2}$TiF$_{6}$ Based on First-Principles Configuration–Interaction Calculations

✍ Novita, Mega; Ogasawara, Kazuyoshi 📂 Article 📅 2012 🏛 Institute of Pure and Applied Physics 🌐 English ⚖ 980 KB

Structures and energetics of Bi_{2}O_{3}

Structures and energetics of Bi_{2}O_{3} polymorphs in a defective fluorite family derived by systematic first-principles lattice dynamics calculations

✍ Matsumoto, Akifumi; Koyama, Yukinori; Tanaka, Isao 📂 Article 📅 2010 🏛 The American Physical Society 🌐 English ⚖ 360 KB

Analysis of the Electron Localization, t

Analysis of the Electron Localization, the Anisotropy of Electrical Conductivity, the Orbital Ordering, and Spin-Exchange Interactions in BaVS3 on the Basis of First Principles and Semi-empirical Electronic Structure Calculations

✍ M.-H. Whangbo; H.-J. Koo; D. Dai; A. Villesuzanne 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 425 KB

The electrical transport and magnetic properties of BaVS 3 , made up of individual VS 3 octahedral chains, were examined on the basis of 5rst principles and tight-binding electronic structure calculations. The electrical conductivity of BaVS 3 is nearly isotropic despite its one-dimensional structur

Organometallic chalcogen complexes. XXVI

Organometallic chalcogen complexes. XXVII. Structure and bonding of a metal carbonyl tetramer, octa-.mu.2-ethanethiolatotetracarbonyltetracobalt, containing a planar tetrametal cluster system. Direct stereochemical appraisement of strong metal-metal interactions in a ligand-bridged complex

✍ Wei, Chin Hsuan.; Marko, Laszlo.; Bor, Gyorgy.; Dahl, Lawrence F. 📂 Article 📅 1973 🏛 American Chemical Society 🌐 English ⚖ 971 KB