English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

A first-principles study on monoclinic C2/c copper pyrovanadate β-Cu2V2O7 has been performed using the generalized gradient approximation (GGA) and GGA+U method. The optimized unit-cell parameters and atomic coordinates of β-Cu2V2O7 agree well with experimental data. The optimized crystal structure of β-Cu2V2O7 indicates the existence of one-dimensional -Cu-Cu-Cu-Cu- chains. The electronic structure and magnetic properties were evaluated by the GGA+U calculations, which indicate that the β-Cu2V2O7 is a semiconducting antiferromagnetic material with an indirect band gap and local magnetic moment per Cu atom of 0.73μB. The intrachain exchanges for short and long Cu-Cu couples are estimated to be 6.4 and 4.1 meV, respectively, while the calculated interchain exchange (2.1 meV) is smaller, which indicate the one-dimensional character. The top of the valence band is composed of V 3d, O 2p, and Cu 3d electrons while the bottom of the conduction band is primarily composed of Cu 3d electrons. Valence electron-density distribution map indicates the V-O and Cu-O covalent bonds. Calculated partial electronic density of states strongly suggests that the V-O and Cu-O covalent bonds are mainly attributed to the overlaps of V 3d and O 2p atomic orbitals and of Cu 3d and O 2p, respectively

physical review b

Electronic structure and magnetic properties of monoclinic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>β</mml:mi><mml:msub><mml:mrow><mml:mtext>-Cu</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>V</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>7</mml:mn></mml:msub></mml:mrow></mml:math>: A<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>GGA</…

Electronic structure and magnetic properties of monoclinicβ-Cu2V2O7: AGGA