scholarly journals Ferromagnetic half-metallicity in YBaCo2O6 and spin-states driven metal-insulator transition

2021 ◽  
Author(s):  
Wentao Hu ◽  
Ke Yang ◽  
Xuan Wen ◽  
Hua Wu
Keyword(s):  
Electronic Structure ◽  
Spin State ◽  
First Principles ◽  
Double Perovskite ◽  
Insulator Transition ◽  
Spin States ◽  
First Principles Calculations ◽  
Metal Insulator Transition ◽  
Half Metallicity ◽  
Metal Insulator

Cobaltates have rich spin-states and diverse properties. Using spin-state pictures and first-principles calculations, we study the electronic structure and magnetism of the mixed-valent double perovskite YBaCo2O6. We find that YBaCo2O6...

Orbital change manipulation metal–insulator transition temperature in W-doped VO2

2015 ◽  
Vol 17 (17) ◽  
pp. 11638-11646 ◽  
Author(s):  
Xinfeng He ◽  
Yijie Zeng ◽  
Xiaofeng Xu ◽  
Congcong Gu ◽  
Fei Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
First Principles ◽  
Insulator Transition ◽  
First Principles Calculations ◽  
Orbital Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Using ultraviolet-infrared spectroscopy and first principles calculations, it is revealed that changes in the orbital structure can regulate the W-doped VO2 phase transition temperature.

scholarly journals Identification of a monoclinic metallic state in VO2 from a modified first-principles approach

2019 ◽  
Vol 33 (12) ◽  
pp. 1950148
Author(s):  
Yongcheng Liang ◽  
Ping Qin ◽  
Zhiyong Liang ◽  
Lizhen Zhang ◽  
Xun Yuan ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Distortion ◽  
Insulator Transition ◽  
Metallic State ◽  
Strongly Correlated ◽  
Electron Systems ◽  
First Principles Calculations ◽  
Monoclinic Structure ◽  
Metal Insulator Transition ◽  
Metal Insulator

Metal-insulator transition (MIT) underlies many remarkable and technologically important phenomena in VO2. Even though its monoclinic structure had before been the reserve of the insulating state, recent experiments have observed an unexpected monoclinic metallic state. Here, we use a modified approach combining first-principles calculations with orbital-biased potentials to reproduce the correct stability ordering and electronic structures of different phases of VO2. We identify a ferromagnetic monoclinic metal that is likely to be the experimentally observed mysterious metastable state. Furthermore, the calculations show that an isostructural insulator-metal electronic transition is followed by the lattice distortion from the monoclinic structure to the rutile one. These results not only explain the experimental observations of the monoclinic metallic state and the decoupled structural and electronic transitions of VO2, but also provide a useful understanding for the metal-insulator transition in other strongly correlated d electron systems.

Correlation between structure and mixed ionic–electronic conduction mechanism for (La1−xSrx)CoO3−δ using synchrotron X-ray analysis and first principles calculations

2015 ◽  
Vol 3 (13) ◽  
pp. 6943-6953 ◽  
Author(s):  
Takanori Itoh ◽  
Manabu Inukai ◽  
Naoto Kitamura ◽  
Naoya Ishida ◽  
Yasushi Idemoto ◽  
...  
Keyword(s):  
Spin State ◽  
First Principles ◽  
Conduction Mechanism ◽  
State Transition ◽  
Electronic Conduction ◽  
First Principles Calculations ◽  
Metal Insulator Transition ◽  
Metal Insulator ◽  
X Ray ◽  
Spin State Transition

The ionic–electronic conduction of (La1−xSrx)CoO3−δ is studied by experiments and calculations. The spin state transition occurred concomitantly with the metal–insulator transition.

Strain control of orbital polarization and correlated metal-insulator transition in La2CoMnO6 from first principles

2011 ◽  
Vol 99 (20) ◽  
pp. 202110 ◽  
Author(s):  
Shuhui Lv ◽  
Hongping Li ◽  
Zhongchang Wang ◽  
Lin Han ◽  
Yao Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Insulator Transition ◽  
Metal Insulator Transition ◽  
Strain Control ◽  
Metal Insulator
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