scholarly journals High-Pressure Study of Lithium Azide from Density-Functional Calculations

2011 ◽  
Vol 115 (17) ◽  
pp. 4521-4529 ◽  
Author(s):  
K. Ramesh Babu ◽  
Ch. Bheema Lingam ◽  
Surya P. Tewari ◽  
G. Vaitheeswaran
Keyword(s):  
High Pressure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
High Pressure Study

Density functional calculations of the structure of crystalline urea under high pressure

2000 ◽  
Vol 316 (3-4) ◽  
pp. 297-302 ◽  
Author(s):  
M.S Miao ◽  
V.E Van Doren ◽  
R Keuleers ◽  
H.O Desseyn ◽  
C Van Alsenoy ◽  
...  
Keyword(s):  
High Pressure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Crystalline Urea

Ab Initio Calculation of the System Cr–GaSb: A New High-Pressure Phase Containing Defects

2012 ◽  
Vol 190 ◽  
pp. 35-38
Author(s):  
M.V. Magnitskaya ◽  
E.T. Kulatov ◽  
A.A. Titov ◽  
Y.A. Uspenskii ◽  
E.G. Maksimov ◽  
...  
Keyword(s):  
High Pressure ◽  
Optical Properties ◽  
Ab Initio ◽  
Related Compound ◽  
Density Functional Calculations ◽  
Density Functional ◽  
High Pressure Phase ◽  
X Ray ◽  
Pressure Phase

We report on ab initio density-functional calculations of a novel spintronics-related compound CrGa2Sb2 recently synthesized under high pressure. The effect of Cr deficiency on the electronic, magnetic and optical properties of CrGa2Sb2 is considered. New X-ray structural measurements up to high pressure of 9 GPa are presented.

scholarly journals High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

2019 ◽  
Vol 123 (43) ◽  
pp. 26095-26105 ◽  
Author(s):  
Sumit Konar ◽  
Adam A. L. Michalchuk ◽  
Nilgun Sen ◽  
Craig L. Bull ◽  
Carole A. Morrison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Powder Diffraction ◽  
Density Functional ◽  
Neutron Powder Diffraction ◽  
Functional Theory ◽  
High Pressure Study

scholarly journals Synthesis of ReN3 Thin Films by Magnetron Sputtering

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
G. Soto ◽  
H. Tiznado ◽  
W. de la Cruz ◽  
A. Reyes
Keyword(s):  
Thin Films ◽  
High Pressure ◽  
High Temperature ◽  
Magnetron Sputtering ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Reactive Magnetron ◽  
Orthorhombic Space Group ◽  
High Pressure High Temperature

In this work ReNx films were prepared by reactive magnetron sputtering at room temperature and deposited on a silicon wafer. It was found that the diffractograms of the nitrogen-rich rhenium film are consistent with those produced by high-pressure high-temperature methods, under the assumption that the film is oriented on the substrate. Using density functional calculations it was found that the composition of this compound could be ReN3, instead of ReN2, as stated on previous works. The ReN3 compound fits in the Ama2 (40) orthorhombic space group, and due to the existence of N3 anions between Re layers it should be categorized as an azide. The material is exceptionally brittle and inherently unstable under indentation testing.

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