Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Science"
DOI: 10.1007/s10853-017-1880-1
Abstract: AbstractStructures of some bisphosphonates (clodronate, etidronate, pamidronate, alendronate, risedronate, zoledronate) were relaxed and analyzed by DFT method. By comparing their adsorption energies onto hydroxyapatite (001) surface with and without solvation effect and analyzing HOMOs (highest… read more here.
Keywords: adsorption; bisphosphonates hydroxyapatite; hydroxyapatite 001; 001 surface ... See more keywords
Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO3 (A = Eu, M = Ga, In) Perovskites
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4365-1
Abstract: The structural, electronic, magnetic, elastic, and thermodynamic properties of cubic AMO3 perovskites (A = Eu, M = Ga, In) have been successfully studied within density functional theory using full-potential linearized augmented plane wave (FP-LAPW). The… read more here.
Keywords: thermodynamic properties; amo3 perovskites; investigation electronic; electronic magnetic ... See more keywords
Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-018-4568-0
Abstract: The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density… read more here.
Keywords: properties half; magnetic properties; half heusler; electronic magnetic ... See more keywords
Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5623-5
Abstract: The paper reports structural, electronic, vibrational, optical, and thermodynamic properties of the cubic structure of yttrium arsenide (YAs) calculated by density functional calculations. The calculated lattice constant and electronic band gap are 6.445 Å and 2.49 eV… read more here.
Keywords: yttrium arsenide; thermodynamics; investigation vibrational; vibrational optical ... See more keywords
Ab-initio investigation of adsorption of CO and CO 2 molecules on graphene: Role of intrinsic defects on gas sensing
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.10.052
Abstract: Abstract We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules,… read more here.
Keywords: investigation adsorption; adsorption; adsorption molecules; molecules graphene ... See more keywords
An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.06.274
Abstract: Abstract First principles studies are performed to discover the influences of different intercalated atoms and vacancies to the phosphorene/h-BN heterostructure. The metal impurities act as electron donors. On alkali metal intercalation the heterojunction was changed… read more here.
Keywords: initio investigation; performance photovoltaic; boron; high performance ... See more keywords
Ab-initio investigation of Er3+ defects in tungsten disulfide
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.111041
Abstract: Single photon emitters in the form of rare-earth (RE) impurities in garnet minerals are being actively explored as solid-state spin-qubits, largely due to their electronically screened 4f states that result in hourslong coherence lifetimes and,… read more here.
Keywords: investigation er3; defects tungsten; initio investigation; er3 defects ... See more keywords
Ab Initio Investigation of Cooperativity in Ion Exchange
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c08197
Abstract: Ion exchange reactions are being increasingly employed for the templated synthesis of inorganic nanomaterials for plasmonics, topological quantum computing, and solid-state electrolytes. Some catio... read more here.
Keywords: cooperativity ion; ion exchange; ion; investigation cooperativity ... See more keywords
Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b09243
Abstract: The knowledge of the physical and chemical properties of PtCo nanoparticles as a function of the Pt/Co composition and atomic distribution is crucial for several potential applications, which includes catalysis, anticorrosion, data storage, etc. However,… read more here.
Keywords: investigation role; atom ptco; investigation; role adsorption ... See more keywords
Ab-initio investigation of Rb substitution in KTP single crystal
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.5000242
Abstract: The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated… read more here.
Keywords: investigation substitution; single crystal; substitution ktp; ktp single ... See more keywords
Ab initio investigation of Fe substitution effect on magnetostructural transition of CoMnGe
Sign Up to like & getrecommendations! Published in 2018 at "AIP Advances"
DOI: 10.1063/1.5042834
Abstract: First-principles calculations for the ferromagnetic systems (Co,Fe)MnGe and Co(Mn,Fe)Ge show the hexagonal cell volume decreases as an amount of Fe increases mainly because of the reduction of the lattice constant c. The Fe substitution produces… read more here.
Keywords: reduction; investigation substitution; transition; substitution ... See more keywords