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Ab-initio investigation of structural, electronic and optical properties of InxGa1-xAs, GaAs1-yPy ternary and InxGa1-xAs1-yPy quaternary semiconductor alloys
Ab-initio study of AlN in zinc-blende and rock-salt phases
Ab-initio study of electronic and optical properties of InN in wurtzite and cubic phases
Ab-initio calculations for defect energies in Co2MnSi and Co2CrAl
Ab-initio determination of X-ray structure factors and the Compton profiles of CdO
Ab-initio calculation of electronic structure of partially inverted manganese ferrite
Ab-initio, Mossbauer spectroscopy, and magnetic study of the approximant Al72Ni9Fe19 to a decagonal Al-Ni-Fe quasicrystal
Ab-initio study of the Y adsorption and YN formation on the GaN(000(1)over-bar): Diffusion pathways and stability
Ab-initio UV-vis, SHG efficiency, photoluminescence, dielectric, thermal and mechanical studies of pure and L-glutamine doped ZTS crystal for optoelectronics device applications
Ab-initio investigation of spin-dependent transport properties in Fe-doped armchair graphyne nanoribbons
Ab-initio electronic structure calculations and properties of [SixSn1-x](3)N-4 ternary nitrides
Ab-initio study of structural phase transitions and optoelectronic properties in BeH2 at increasing pressure
Ab-initio study of structural, vibrational and optical properties of solid oxidizers
Ab-initio investigation of the finite-temperatures structural, elastic, and thermodynamic properties of Ti3AlC2 and Ti3SiC2
Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten
Ab-initio calculations of semiconductor MgGeP2 and MgGeAs2
Ab-initio study of pressure effects and hydrogen impurity in HgO
Ab-initio study of structural, electronic and thermodynamic properties of Ba2YTaO6
Ab-initio studies on the electronic properties of Fe dopant in GaAs(110) surface
Ab-initio study of competing magnetic configurations in cubic BiFeO3 alloys
Ab-initio aprroach to the electronic, structural, elastic, and finite-temperature thermodynamic properties of Ti(2)AX (A = Al or Ga and X = C or N)
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms
Ab-initio crystal structure prediction. A case study: NaBH4
Ab-initio calculations of the electronic and magnetic structures of Co2Cr1-xMnxSi alloys
Ab-initio calculations and phase diagram assessments of An-Al systems (An = U, Np, Pu)
Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces
Ab-initio calculations of the direct and hydrogen-assisted dissociation of CO on Fe(310)
Ab-initio approach to study hydrogen diffusion in 9Cr steels
Ab-initio modeling of oxygen on the surface passivation of 3C-SiC nanostructures
Ab-initio study of Mg-doped InN(0001) surface
Ab-initio study of energetics of the Si(001)-LaAlO3 interface
Ab-initio study of magnetic, electronic and optical properties of ZnSe doped-transition metals
Ab-initio studies on Li doping, Li-pairs, and complexes between Li and intrinsic defects in ZnO
Ab-initio studies of the electronic and optical properties of ZnWO4 and CdWO4 single crystals
Ab-initio calculations of the electronic and magnetic structures of Co2Cr1-xMnxAl alloys
Ab-initio study of silicon and tin as a negative electrode materials for lithium-ion batteries
Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Ab-initio investigation of the electronic structure in the superconducting EuFe2(As1-xPx)(2)
Ab-initio study of structural and vibrational properties of KN3 under pressure
Ab-initio study of structural, electronic and magnetic properties of CdTe doped transition metal Co
Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2(1)- and L1(2)-type local moment ferromagnets
Ab-initio study of structural and electronic properties of AlAs
Ab-initio calculations and structural studies of (SiTe) 2 (Sb2Te3)n ( n: 1, 2, 4 and 6) phase-change superlattice films
Ab-initio determination of high-pressure and high-temperature thermoelastic and thermodynamic properties of low-spin (Mg1-xFex)O ferropericlase with x in the range [0.06,0.59]
Ab-initio study for the correlation effect on the magneto-optical properties of Co-based full Heusler alloys
Ab-initio calculations of interactions between Cu adatoms on Cu(110): Sensitivity of strong multi-site interactions to adatom relaxations
Ab-initio study of electronic and elastic properties of B-2-type ductile YM (M=Cu, Zn and Ag) intermetallics
Ab-initio Study of Gallium Arsenide Nanowires
Ab-initio molecular modeling of interfaces in tantalum-carbon system
Ab-initio calculation of magnetic properties of Gd-doped ZnGeN2
Ab-initio calculation of electronic and magnetic properties of Mn1-xCrxTe
Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L-2,L-3 electron energy loss near edge structures of BaTiO3
Ab-initio study of small silver nanoclusters
Ab-initio study of fluorine-doped tin dioxide: A prospective catalyst support for water electrolysis
Ab-initio study of Al1-xGaxSb compound
Ab-initio calculations and STM observations on tetrapyridyl and Fe(II)-tetrapyridyl-porphyrin molecules on Ag(111)
Ab-initio study of optoelectronic and magnetic properties of the orthorhombic NdMnO3 perovskite
Ab-initio Study of Interactions of Gold Atoms with Hydroxylated MgO(001) Surfaces
Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride
Ab-initio Calculation of Half-Metal Ferrimagnetic Sn0.9Mn0.05Co0.05O2
Ab-initio study of the electronic and elastic properties of beryllium chalcogenides BeX (X = S, Se and Te)
Ab-initio based modeling of diffusion in dilute bcc Fe-Ni and Fe-Cr alloys and implications for radiation induced segregation
Ab-initio modeling of an iron laser-induced plasma: Comparison between theoretical and experimental atomic emission spectra
Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide
Ab-initio determination of thermodynamic properties of CoSi2
Ab-initio simulations of self-diffusion mechanisms in semiconductors
Ab-initio Prediction of Magnetoelectricity in Infinite-Layer CaFeO2 and MgFeO2
Ab-initio calculations for electronic structure and momentum densities of samarium sesquioxide
ab-initio Study of the properties of Ti1-x-ySixAlyN solid solution
Ab-initio theory of semiconductor band structures: New developments and progress
Ab-initio study of phase transition and momentum density in PbTe
Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T
Ab-initio study of electronic structure and magnetic properties of half-metallic Fe2Mn1-xVxSi0.5Al0.5 alloys
Ab-initio calculation and B-1 to B-2 structural phase transformation in CdO at high pressure
Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound
Ab-initio and experimental study of phase stability of Ti-Nb alloys
Ab-initio molecular characterization of nonclassical fullerenes cluster using two probe approach
Ab-initio molecular dynamics study of lanthanides in liquid sodium
Ab-initio study of C and N point defects in the C14-Fe2Nb phase
Ab-initio study on the stability, electronic and mechanical properties of transition metal nitrides under external pressure
Ab-initio investigation of adsorption of CO and CO2 molecules on graphene: Role of intrinsic defects on gas sensing
Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde