scholarly journals Crystal Chemistry and Electronic Properties of the N = 2 Ruddlesden-Popper Manganates: Unconventional CMR Materials

1996 ◽  
Vol 453 ◽  
Author(s):  
P. D. Battle ◽  
S. J. Blundell ◽  
D. E. Cox ◽  
M. A. Green ◽  
J. E. Millburn ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Phase Diagrams ◽  
Oxidation State ◽  
Crystal Chemistry ◽  
Manganese Oxides ◽  
Structural Phase

AbstractThe crystallography and electronic properties of the Ln2-xSr1+xMn2O7 manganese oxides adopting the n = 2 Ruddlesden-Popper (RP) structure are discussed, focusing on the structural phase diagrams and electronic properties in the vicinity of the Mn +3.5 oxidation state and in particular the ease of synthesis of single phases of these materials.

Structural Phase Transitions, Electronic Properties, and Hardness of RuB4 under High Pressure in Comparison with FeB4 and OsB4

2020 ◽  
Vol 124 (27) ◽  
pp. 14804-14810
Author(s):  
Komsilp Kotmool ◽  
Prutthipong Tsuppayakorn-aek ◽  
Thanayut Kaewmaraya ◽  
Udomsilp Pinsook ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Electronic Properties ◽  
Structural Phase ◽  
Structural Phase Transitions

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Crystal structures and electronic properties of Sn3N4 polymorphs synthesized via high-pressure nitridation of tin

CrystEngComm ◽  
2020 ◽  
Vol 22 (20) ◽  
pp. 3531-3538
Author(s):  
Ken Niwa ◽  
Tomoya Inagaki ◽  
Tetsu Ohsuna ◽  
Zheng Liu ◽  
Takuya Sasaki ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Crystal Chemistry ◽  
Diamond Anvil Cell ◽  
Functional Materials ◽  
Group Iva ◽  
Diamond Anvil ◽  
Laser Heated ◽  
Insight Into

Sn3N4 polymorphs were synthesized via high-pressure nitridation of tin by means of laser-heated diamond anvil cell technique. This implies new insight into the crystal chemistry and functional materials of group IVA nitrides.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

scholarly journals Structural phase transitions in VSe2: energetics, electronic structure and magnetism

2019 ◽  
Vol 21 (40) ◽  
pp. 22647-22653 ◽  
Author(s):  
Georgy V. Pushkarev ◽  
Vladimir G. Mazurenko ◽  
Vladimir V. Mazurenko ◽  
Danil W. Boukhvalov
Keyword(s):  
Electronic Structure ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transitions

First principles calculations of the magnetic and electronic properties of VSe2 describing the transition between two structural phases (H,T) were performed.

scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

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