Structural transformation and vibrational properties ofBaO2at high pressures

2010 ◽  
Vol 82 (13) ◽  
Author(s):  
I. Efthimiopoulos ◽  
K. Kunc ◽  
S. Karmakar ◽  
K. Syassen ◽  
M. Hanfland ◽  
...  
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Vibrational Properties

Structural transformation and absorption properties of 2,4,6-Trinitro-2,4,6-triazacyclohexanone under high pressures

2019 ◽  
Vol 1196 ◽  
pp. 691-698 ◽  
Author(s):  
Peng Ma ◽  
Jinpeng Wang ◽  
Diandian Zhai ◽  
Lina Hao ◽  
Congming Ma ◽  
...  
Keyword(s):  
Structural Transformation ◽  
High Pressures ◽  
Absorption Properties

Tuning of the Electronic and Vibrational Properties of Transition Metal Selenides TSe2 (T = Os, Ru) and Their Metallization at High Pressures

JETP Letters ◽  
2020 ◽  
Vol 111 (8) ◽  
pp. 456-462
Author(s):  
P. G. Naumov ◽  
A. O. Baskakov ◽  
S. S. Starchikov ◽  
I. S. Lyubutin ◽  
Yu. L. Ogarkova ◽  
...  
Keyword(s):  
Transition Metal ◽  
High Pressures ◽  
Vibrational Properties ◽  
Metal Selenides

Vibrational properties of delafossiteCuGaO2at ambient and high pressures

2005 ◽  
Vol 72 (6) ◽  
Author(s):  
J. Pellicer-Porres ◽  
A. Segura ◽  
E. Martínez ◽  
A. M. Saitta ◽  
A. Polian ◽  
...  
Keyword(s):  
High Pressures ◽  
Vibrational Properties

scholarly journals Combined Experimental and Theoretical Studies: Lattice-Dynamical Studies at High Pressures with the Help of Ab Initio Calculations

Minerals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1283
Author(s):  
Francisco Javier Manjón ◽  
Juan Ángel Sans ◽  
Placida Rodríguez-Hernández ◽  
Alfonso Muñoz
Keyword(s):  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Change Materials ◽  
High Pressures ◽  
Complete Characterization ◽  
Vibrational Properties ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

Lattice dynamics studies are important for the proper characterization of materials, since these studies provide information on the structure and chemistry of materials via their vibrational properties. These studies are complementary to structural characterization, usually by means of electron, neutron, or X-ray diffraction measurements. In particular, Raman scattering and infrared absorption measurements are very powerful, and are the most common and easy techniques to obtain information on the vibrational modes at the Brillouin zone center. Unfortunately, many materials, like most minerals, cannot be obtained in a single crystal form, and one cannot play with the different scattering geometries in order to make a complete characterization of the Raman scattering tensor of the material. For this reason, the vibrational properties of many materials, some of them known for millennia, are poorly known even under room conditions. In this paper, we show that, although it seems contradictory, the combination of experimental and theoretical studies, like Raman scattering experiments conducted at high pressure and ab initio calculations, is of great help to obtain information on the vibrational properties of materials at different pressures, including at room pressure. The present paper does not include new experimental or computational results. Its focus is on stressing the importance of combined experimental and computational approaches to understand materials properties. For this purpose, we show examples of materials already studied in different fields, including some hot topic areas such as phase change materials, thermoelectric materials, topological insulators, and new subjects as metavalent bonding.

Investigation of electronic and vibrational properties of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate under high-pressure conditions

2021 ◽  
Vol 23 (12) ◽  
pp. 7442-7448
Author(s):  
Junyu Fan ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
High Pressure ◽  
Hydrogen Bonds ◽  
Electronic Properties ◽  
Structural Transformation ◽  
Vibrational Properties ◽  
Intermolecular Hydrogen Bonds

The vibrational and electronic properties of TKX-50 reveal the enhanced intermolecular hydrogen bonds cause the change of intramolecular geometry of TKX-50, thereby triggering possible structural transformation.

Structural transformation and vibrational properties of BaC2at high pressure

2012 ◽  
Vol 85 (5) ◽  
Author(s):  
I. Efthimiopoulos ◽  
K. Kunc ◽  
G. V. Vazhenin ◽  
E. Stavrou ◽  
K. Syassen ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Transformation ◽  
Vibrational Properties
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