Electronic, magnetic and crystal structure of Cr2O3 by theoretical methods

Journal of Physics and Chemistry of Solids

Volumn 57, Issue 11, 1996, Pages 1735-1741

  Catti, M ^a   Sandrone, G ^a   Valerio, G ^a   Dovesi, R ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

A. oxides; C. ab initio calculations; D. electronic structure; D. equations of state; D. magnetic properties

Indexed keywords

ATOMS; CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; CHROMIUM COMPOUNDS; ELASTICITY; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; MAGNETIC PROPERTIES; PHASE TRANSITIONS;

ANTIFERROMAGNETIC SPIN ARRANGEMENTS; ATOMIC ORBITALS; CHARGE TRANSFER INSULATORS; FERROMAGNETIC SPIN ARRANGEMENTS; GROUND STATE SPIN POLARIZED WAVE FUNCTION; HARTREE-FOCK METHOD; MOTT-HUBBARD INSULATORS; PRESSURE DEPENDENCE; SPIN POLARIZATION;

OXIDES;

EID: 0030290718     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/0022-3697(96)00034-0     Document Type: Article

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