Hybrid functionals and electronic structure of high-pressure phase of CdO

2010 ◽  
Vol 248 (5) ◽  
pp. 1248-1252 ◽  
Author(s):  
K. B. Joshi ◽  
U. Paliwal ◽  
B. K. Sharma
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
High Pressure Phase ◽  
Hybrid Functionals ◽  
Pressure Phase

Electronic structure and optical properties of CdTe rock-salt high pressure phase

2003 ◽  
Vol 235 (2) ◽  
pp. 509-513 ◽  
Author(s):  
H. S. Güder ◽  
S. Gilliland ◽  
J. A. Sans ◽  
A. Segura ◽  
J. González ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Rock Salt ◽  
High Pressure Phase ◽  
Pressure Phase

ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li2CuO2

2011 ◽  
Vol 25 (26) ◽  
pp. 3409-3414 ◽  
Author(s):  
ZHI LI ◽  
JOHN S. TSE ◽  
SHUJIE YOU ◽  
C. Q. JIN ◽  
TOSHIAKI IITAKA
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Finite Temperature ◽  
Monoclinic Phase ◽  
Magnetocrystalline Anisotropy ◽  
Antiferromagnetic Interaction ◽  
High Pressure Phase ◽  
First Principle ◽  
Antiferromagnetic State ◽  
Pressure Phase

The magnetic and electronic structure of monoclinic phase Li 2 CuO 2 under high pressure is studied by first principle with GGA+U calculations. It is shown that the C-type antiferromagnetic state of the ambient structure is maintained in the monoclinic high pressure phase. This is due to the preservation of the ferromagnetic CuO 2 chains in the structure. It is expected that the weak interchain antiferromagnetic interaction can easily disrupt by finite temperature, and the magnetocrystalline anisotropy in this insulator is extremely weak.

Effect of electron correlations on the electronic structure and magnetic properties of the perovskite-like high-pressure phase ErCu3V4O12

2010 ◽  
Vol 52 (8) ◽  
pp. 1709-1713 ◽  
Author(s):  
M. V. Petrik ◽  
N. I. Medvedeva ◽  
N. I. Kadyrova ◽  
Yu. G. Zaĭnulin ◽  
A. L. Ivanovskiĭ
Keyword(s):  
High Pressure ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
High Pressure Phase ◽  
Electron Correlations ◽  
Pressure Phase
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