Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X= Co, Cr, Cu, Fe and Zn)
… their structural stability and the possible half-metallic properties. However, there are limited
experimental and theoretical studies … magnetic and electronic band properties of full Heusler …
experimental and theoretical studies … magnetic and electronic band properties of full Heusler …
A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane
S Appalakondaiah, G Vaitheeswaran… - The Journal of chemical …, 2013 - pubs.aip.org
… We report a detailed theoretical study of the structural and vibrational properties of solid
nitromethane using first principles density functional calculations. The ground state properties …
nitromethane using first principles density functional calculations. The ground state properties …
Carbon nanotube-based nanomechanical sensor: Theoretical analysis of mechanical and vibrational properties
T Natsuki - Electronics, 2017 - mdpi.com
… predicting their properties. Their theoretical studies based on the mechanical properties such
… or bridged and were simulated based on the molecular structural mechanics method. In the …
… or bridged and were simulated based on the molecular structural mechanics method. In the …
DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine
W Zhu, X Zhang, T Wei, H Xiao - Theoretical Chemistry Accounts, 2009 - Springer
… study the structures and properties of energetic solids under hydrostatic compression effect
[18, 29–40]. There have been many theoretical studies … to investigate the structural properties …
[18, 29–40]. There have been many theoretical studies … to investigate the structural properties …
First-principles study of structural, elastic, electronic, vibrational and thermodynamic properties of uranium aluminides
… with experiments than previous theoretical studies [30], [31]. For consistency, we adopted
FM structures for all UAl x compounds in the following study. To study the role of spin–orbit …
FM structures for all UAl x compounds in the following study. To study the role of spin–orbit …
Periodic density functional theory study of the structure, Raman spectrum, and mechanical properties of Schoepite mineral
F Colmenero, J Cobos, V Timón - Inorganic Chemistry, 2018 - ACS Publications
… Although the cell model designed by Ostanin and Zeller (56) must be used with caution,
their work represents the first theoretical study reporting the structure of this complex material. …
their work represents the first theoretical study reporting the structure of this complex material. …
Structural, elastic, vibrational and optical properties of energetic material octanitrocubane studied from first-principles theory
… has gained considerable interest as ONC shows high explosive properties than well-established
high energy material CL-20 [29]. Theoretical study by Zhang et al on ONC also confirms …
high energy material CL-20 [29]. Theoretical study by Zhang et al on ONC also confirms …
Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes
G Gao, T Cagin, WA Goddard III - Nanotechnology, 1998 - iopscience.iop.org
… , characterization and theoretical investigation on nanotubes have grown exponentially.
This is mostly due to their perceived novel mechanical and electronic properties and their …
This is mostly due to their perceived novel mechanical and electronic properties and their …
DFT investigation of elastic, mechanical, vibrational and thermodynamic properties of cadmium dichalcogenides
… 2 ) in pyrite structure. The results of the equilibrium lattice constants and bulk moduli are in
agreement with experimental and theoretical studies. Their elastic constants were calculated …
agreement with experimental and theoretical studies. Their elastic constants were calculated …
Investigation of elastic properties, buckling and vibration of antimonene nanosheets through DFT-based finite element modeling
… the subject of theoretical studies. Among the mentioned materials, antimoene has been the
main subject of studies in the recent years due to its amazing properties such as spintronic …
main subject of studies in the recent years due to its amazing properties such as spintronic …