Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression
Stoichiometry, crystal compound, electronic attributes and superconductivity of compressed lithium-tin composites have been thoroughly studied using quantum mechanical genetic algorithm approach and the first principles computations based on density functional theory. Our simulations at moderate pre...
| Main Authors: | Thong, Leng Lim, Tiem, Leong Yoon, Yee, Hui Robin Chang, San, Kiong Lai |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Penerbit UiTM
2021
|
| Online Access: | https://ir.uitm.edu.my/id/eprint/99/ |
Similar Items
Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)
by: Brailsford, David F.
Published: (1975)
Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)
Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)
by: Cucinotta, C., et al.
Published: (2009)
Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020)
by: Alselawe, A.I.A., et al.
Published: (2020)
On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)
by: Orlando, R., et al.
Published: (2014)
Higher-order elastic constants and megabar pressure effects of bcc tungsten: Ab initio calculations
by: Vekilov, Y., et al.
Published: (2016)
by: Vekilov, Y., et al.
Published: (2016)
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1982)
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1982)
Ab initio energy calculations and macroscopic rate modeling of hydroformylation of higher alkenes by Rh-based catalyst
by: M.S., Shaharun, et al.
Published: (2009)
by: M.S., Shaharun, et al.
Published: (2009)
Ab Initio Energy Calculations and Macroscopic
Rate Modeling of Hydroformylation of Higher
Alkenes by Rh-Based Catalyst
by: Shaharun, Maizatul Shima, et al.
Published: (2009)
by: Shaharun, Maizatul Shima, et al.
Published: (2009)
A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations
by: Wood, P., et al.
Published: (2008)
by: Wood, P., et al.
Published: (2008)
Vibrational threshold equal to the barrier height for an endothermic reaction: Li+FH→LiF+H on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1981)
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1981)
Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)
by: Wright, Kathleen, et al.
Published: (2005)
NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
by: Sayadian, Masoumeh, et al.
Published: (2018)
by: Sayadian, Masoumeh, et al.
Published: (2018)
Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)
by: de la Pierre, Marco, et al.
Published: (2016)
Ab initio calculations of stationary points on the benzene-Ar and p-difluorobenzene-Ar potential energy surfaces: barriers to bound orbiting states
by: Moulds, R., et al.
Published: (2004)
by: Moulds, R., et al.
Published: (2004)
Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)
by: Demichelis, Raffaella, et al.
Published: (2016)
Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)
by: Ibrahim Ali , Noorbatcha
Published: (2002)
Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)
by: Carter, Damien, et al.
Published: (2006)
Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)
by: O’Donnell, Kane, et al.
Published: (2010)
The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)
by: Gale, Julian, et al.
Published: (2002)
CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)
by: Dovesi, R., et al.
Published: (2014)
Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)
by: Carter, Damien, et al.
Published: (2011)
An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)
by: Gale, Julian, et al.
Published: (2005)
Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)
by: Carter, Damien, et al.
Published: (2009)
Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)
by: Rub, Mohammed Said Saleh Abual
Published: (2011)
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)
by: De La Pierre, Marco, et al.
Published: (2018)
On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)
by: Noel, Y., et al.
Published: (2010)
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)
by: D’Arco, P., et al.
Published: (2009)
Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)
by: De La Pierre, Marco, et al.
Published: (2016)
Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
by: Bruno, M., et al.
Published: (2014)
by: Bruno, M., et al.
Published: (2014)
The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)
by: Demichelis, Raffaella, et al.
Published: (2007)
Finite temperature, magnetic,and many-body effects in Ab initio simulations of alloy thermodynamics
by: Abrikosov, I., et al.
Published: (2013)
by: Abrikosov, I., et al.
Published: (2013)
Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)
by: Civalleri, B., et al.
Published: (2008)
Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
by: Cheng, Z., et al.
Published: (2013)
by: Cheng, Z., et al.
Published: (2013)
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)
by: De La Pierre, Marco, et al.
Published: (2013)
Ab initio Kinetic Monte Carlo simulations of dissolution at the NaCl-water interface
by: Chen, J., et al.
Published: (2014)
by: Chen, J., et al.
Published: (2014)
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
Glycoligands for targeted liposomes: design, development and ab-initio understanding of cell-vesicle recognition
by: Catania, Rosa
Published: (2018)
by: Catania, Rosa
Published: (2018)
Similar Items
-
Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975) -
Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010) -
Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009) -
Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020) -
On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)