Publications (36)
Magnetic properties of LaOFFeAs
S. Sharma, J. K. Dewhurst, S. Shallcross +6
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping…
Influence of Mg deficiency in MgB2 single crystals on crystal structure and superconducting properties
N. D. Zhigadlo, S. Katrych, J. Karpinski +4
The effects of high-temperature vacuum-annealing induced Mg deficiency in MgB2 single crystals grown under high pressure were investigated. As the annealing temperature was increas…
Role of structural relaxations, chemical substitutions and polarization fields on the potential line-up in [0001] wurtzite GaN/Al systems
S. Picozzi, G. Profeta, A. Continenza +2
First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on pote…
Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
G. Profeta, C. Franchini, N. N. Lathiotakis +7
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), whil…
Ab-initio theory of superconductivity - II: Applications to elemental metals
M. A. L. Marques, M. Lüders, N. N. Lathiotakis +6
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several eleme…
Metal induced gap states and Schottky barrier heights at non-reactive GaN/noble metal interfaces
S. Picozzi, A. Continenza, G. Satta +2
We present ab-initio local density FLAPW calculations on non-reactive N-terminated [001] ordered GaN/Ag and GaN/Au interfaces and compare the results (such as metal induced gap sta…