First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

Comparative Study of the Electronic Structures of Fe3O4and Fe2SiO4

(2016) P. Piekarz et al.   ACTA PHYSICA POLONICA A

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4

(2014) David Santos-Carballal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The surface chemistry of NOx on mackinawite (FeS) surfaces: a DFT-D2 study

(2014) N. Y. Dzade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder

(2013) Paul F. Ndione et al.   ADVANCED FUNCTIONAL MATERIALS

Enhanced Tunnel Magnetoresistance Effect in an Epitaxial Magnetic Tunnel Junction with a Hybrid γ-Fe2O3/MgO Barrier

(2013) Takayuki Nozaki et al.   Applied Physics Express

Estimation of cation distribution in spinel ferrites Co1+xFe2−xO4 (0.0⩽x⩽2.0) using the magnetic moments measured at 10K

(2013) S.R. Liu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

(2013) A. Roldan et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study

(2013) N. Y. Dzade et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach

(2013) Simona Irrera et al.   Journal of Physical Chemistry C

Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study

(2013) Saima Haider et al.   Journal of Physical Chemistry C

Mixing and non-stoichiometry in Fe–Ni–Cr–Zn–O spinel compounds: density functional theory calculations

(2013) David A. Andersson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetoelasticity inACr2O4spinel oxides (A=Mn, Fe, Co, Ni, and Cu)

(2013) V. Kocsis et al.   PHYSICAL REVIEW B

Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study

(2013) Saeedeh S. Tafreshi et al.   SURFACE SCIENCE

Band gap control via tuning of inversion degree in CdIn2S4 spinel

(2012) Yohanna Seminovski et al.   APPLIED PHYSICS LETTERS

Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

(2012) Saima Haider et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Enhanced tunnel magnetoresistance in a spinel oxide barrier with cation-site disorder

(2012) Hiroaki Sukegawa et al.   PHYSICAL REVIEW B

Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: A density functional theory study

(2011) Daniel Fritsch et al.   APPLIED PHYSICS LETTERS

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic and magnetic structure at the Fe/Fe3O4interface

(2011) T. Kida et al.   PHYSICAL REVIEW B

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Epitaxial strain effects in the spinel ferritesCoFe2O4andNiFe2O4from first principles

(2010) Daniel Fritsch et al.   PHYSICAL REVIEW B

Classification of spinel structures based on first-principles cluster expansion analysis

(2010) Atsuto Seko et al.   PHYSICAL REVIEW B

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic and magnetic structure ofFe3S4:GGA+Uinvestigation

(2009) A. J. Devey et al.   PHYSICAL REVIEW B

Magnetic-Order-Induced Crystal Symmetry Lowering inACr2O4Ferrimagnetic Spinels

(2009) S. Bordács et al.   PHYSICAL REVIEW LETTERS

A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite)

(2008) E. J. Palin et al.   AMERICAN MINERALOGIST

Thermodynamic modelling of violarite

(2008) P. Waldner   JOURNAL OF CHEMICAL THERMODYNAMICS

Magnetic, Optical, and Magnetooptical Properties of Spinel-TypeACr2X4(A=Mn, Fe, Co, Cu, Zn, Cd;X=O, S, Se)

(2008) Kenya Ohgushi et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Rational design of new materials for spintronics: Co2FeZ(Z=Al, Ga, Si, Ge)

(2008) Benjamin Balke et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Structural phase stability and magnetism in Co2FeO4 spinel oxide

(2008) I. Panneer Muthuselvam et al.   SOLID STATE SCIENCES

Phase decomposition study in CoxFe3−xO4 iron cobaltites: Synthesis and structural characterization of the spinodal transformation

(2007) H. Le Trong et al.   SOLID STATE SCIENCES