✦ LIBER ✦

Density functional theory analysis of the structural and electronic properties of TiO[sub 2] rutile and anatase polytypes: Performances of different exchange-correlation functionals

✍ Scribed by Labat, Frédéric; Baranek, Philippe; Domain, Christophe; Minot, Christian; Adamo, Carlo

Book ID: 111962235
Publisher: American Institute of Physics
Year: 2007
Tongue: English
Weight: 426 KB
Volume: 126
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2717168

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Configurations, electronic properties, a

Configurations, electronic properties, and diffusion of carbon and nitrogen dopants in rutile TiO_{2}: A density functional theory study

✍ Tsetseris, Leonidas 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 928 KB

Density Functional Characterization of t

Density Functional Characterization of the Electronic Structure and Visible-Light Absorption of Cr-Doped Anatase TiO2

✍ Kesong Yang; Ying Dai; Baibiao Huang 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 338 KB 👁 2 views

## Abstract __To evaluate the electronic and optical properties of Cr‐doped anatase TiO~2~, three possible Cr‐doped TiO~2~ models, including Cr at a Ti site (model I), Cr at a Ti site with an oxygen vacancy compensation (model II), and an interstitial Cr site (model III), are studied by means of fi

Exchange and correlation energy in densi

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li[sub 2], N[sub 2], F[sub 2]

✍ Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 363 KB

Theoretical prediction of the structures

Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels

✍ Yuxiang Bu; Xinyu Song; Chengbu Liu 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 93 KB

Theoretical investigation of the potenti

Theoretical investigation of the potential energy surface for the NH[sub 2]+NO reaction via density functional theory and ab initio molecular electronic structure theory

✍ Diau, Eric W.-G.; Smith, Sean C. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 660 KB

Probing the structural effects on the in

Probing the structural effects on the intrinsic electronic and redox properties of [2Fe–2S]+clusters, a broken-symmetry density functional theory study

✍ Shuqiang Niu; Toshiko Ichiye 📂 Article 📅 2006 🏛 Springer 🌐 English ⚖ 391 KB