Magnetism and unusual Cu valency in quadruple perovskites

First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12

(2011) Hongping Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Bound states of the Fe impurity in wurtzite GaN from hybrid density-functional calculations

(2011) Paola Alippi et al.   PHYSICAL REVIEW B

Variational pseudo-self-interaction-corrected density functional approach to theab initiodescription of correlated solids and molecules

(2011) A. Filippetti et al.   PHYSICAL REVIEW B

Visible Light Photo-oxidation of Model Pollutants Using CaCu3Ti4O12: An Experimental and Theoretical Study of Optical Properties, Electronic Structure, and Selectivity

(2010) Joanna H. Clark et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reorientable dipolarCuCaantisite and anomalous screening inCaCu3Ti4O12

(2010) Pietro Delugas et al.   PHYSICAL REVIEW B

First-principles calculation of electronic and structural properties ofYBa2Cu3O6+y

(2010) Giorgia M. Lopez et al.   PHYSICAL REVIEW B

A practical first-principles band-theory approach to the study of correlated materials

(2009) A. Filippetti et al.   EUROPEAN PHYSICAL JOURNAL B

Temperature-induced A–B intersite charge transfer in an A-site-ordered LaCu3Fe4O12 perovskite

(2009) Y. W. Long et al.   NATURE

Intermediate-valence behavior of the transition-metal oxideCaCu3Ru4O12

(2009) A. Krimmel et al.   PHYSICAL REVIEW B

Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO

(2009) Giovanni Peralta et al.   PHYSICAL REVIEW B

Metallic versus insulating behavior in theA-site ordered perovskite oxidesACu3Co4O12(A=Caand Y) controlled by Mott and Zhang-Rice physics

(2009) Takashi Mizokawa et al.   PHYSICAL REVIEW B

Charge self-regulation upon changing the oxidation state of transition metals in insulators

(2008) Hannes Raebiger et al.   NATURE

Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides

(2008) I D Hughes et al.   NEW JOURNAL OF PHYSICS

Metal-insulator transitions and singlet polarons in one-dimensionalCa2+xY2−xCu5O10

(2008) A. Filippetti et al.   PHYSICAL REVIEW B

Chain metallicity and competition between paramagnetism and antiferromagnetism in underdopedYBa2Cu3O6+x: A first principles description

(2008) Alessio Filippetti et al.   PHYSICAL REVIEW B

Broadband dielectric response ofCaCu3Ti4O12: From dc to the electronic transition regime

(2008) Ch. Kant et al.   PHYSICAL REVIEW B