4.6 Article

First-principles study of electronic and structural properties of CuO

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Physics, Condensed Matter

Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study

C. Franchini et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2011)

Article Physics, Multidisciplinary

High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide

Gianluca Giovannetti et al.

PHYSICAL REVIEW LETTERS (2011)

Article Physics, Multidisciplinary

Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite

Han Hsu et al.

PHYSICAL REVIEW LETTERS (2011)

Article Geochemistry & Geophysics

The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite

Han Hsu et al.

PHYSICS OF THE EARTH AND PLANETARY INTERIORS (2011)

Article Materials Science, Multidisciplinary

High-throughput electronic band structure calculations: Challenges and tools

Wahyu Setyawan et al.

COMPUTATIONAL MATERIALS SCIENCE (2010)

Article Geochemistry & Geophysics

Determination of the high-pressure properties of fayalite from first-principles calculations

Stephen Stackhouse et al.

EARTH AND PLANETARY SCIENCE LETTERS (2010)

Article Chemistry, Physical

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach

Heather J. Kulik et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs

Giuseppe Mattioli et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Article Physics, Condensed Matter

Extended DFT plus U plus V method with on-site and inter-site electronic interactions

Vivaldo Leiria Campo et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Materials Science, Multidisciplinary

Projector self-consistent DFT plus U using nonorthogonal generalized Wannier functions

David D. O'Regan et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

Han Hsu et al.

PHYSICAL REVIEW B (2010)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO

Xing-Qiu Chen et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

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

Giovanni Peralta et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U

Han Hsu et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Tetragonal CuO: End member of the 3d transition metal monoxides

Wolter Siemons et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Anisotropy and magnetism in the LSDA plus U method

Erik R. Ylvisaker et al.

PHYSICAL REVIEW B (2009)

Article Chemistry, Physical

Cupric oxide as an induced-multiferroic with high-TC

T. Kimura et al.

NATURE MATERIALS (2008)

Article Materials Science, Multidisciplinary

Reduced density matrix functional for many-electron systems

S. Sharma et al.

PHYSICAL REVIEW B (2008)

Article Chemistry, Physical

Simulation of heme using DFT+U: A step toward accurate spin-state energetics

Damian A. Scherlis et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Materials Science, Multidisciplinary

Wannier functions and exchange integrals:: The example of LiCu2O2

V. V. Mazurenko et al.

PHYSICAL REVIEW B (2007)

Article Geochemistry & Geophysics

Electronic spin transitions in iron-bearing MgSiO3 perovskite

Stephen Stackhouse et al.

EARTH AND PLANETARY SCIENCE LETTERS (2007)

Article Physics, Multidisciplinary

Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach

Heather J. Kulik et al.

PHYSICAL REVIEW LETTERS (2006)

Article Materials Science, Multidisciplinary

Linear response approach to the calculation of the effective interaction parameters in the LDA+U method

M Cococcioni et al.

PHYSICAL REVIEW B (2005)

Article Materials Science, Multidisciplinary

Correlated metals and the LDA+U method -: art. no. 153106

AG Petukhov et al.

PHYSICAL REVIEW B (2003)

Article Materials Science, Multidisciplinary

Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems

A Filippetti et al.

PHYSICAL REVIEW B (2003)