Journal Article (533)
421.
Journal Article
14 (8), pp. 547 - 561 (2012)
Ab Initio-Based Prediction of Phase Diagrams: Application to Magnetic Shape Memory Alloys. Advanced Engineering Materials 422.
Journal Article
14 (7), pp. 073009-1 - 073009-14 (2012)
Resonant charging and stopping power of slow channelling atoms in a crystalline metal. New Journal of Physics 423.
Journal Article
44 (3-5), pp. 183 - 188 (2012)
A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 424.
Journal Article
425 (1-3), pp. 33 - 40 (2012)
A new directional model for the electronic frictional forces in molecular dynamics simulations of radiation damage in metals. Journal of Nuclear Materials 425.
Journal Article
85 (19), 195202, pp. 1 - 8 (2012)
Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion. Physical Review B 426.
Journal Article
85 (15), pp. 155144-1 - 155144-10 (2012)
Solution enthalpy of hydrogen in fourth row elements: Systematic trends derived from first principles. Physical Review B 427.
Journal Article
85 (14), 144118 (2012)
Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes. Physical Review B 428.
Journal Article
60 (6-7), pp. 3011 - 3021 (2012)
The relation between ductility and stacking fault energies in Mg and Mg–Y alloys. Acta Materialia 429.
Journal Article
37, pp. 77 - 86 (2012)
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 430.
Journal Article
85, pp. 060301-1 - 060301-4 (2012)
High-temperature phonon stabilization of gamma-uranium from relativistic first-principles theory. Physical Review B 431.
Journal Article
100, pp. 092103-1 - 092103-4 (2012)
Strong dipole coupling in nonpolar nitride quantum dots due to Coulomb effects. Applied Physics Letters 432.
Journal Article
85, pp. 125104-1 - 125104-5 (2012)
Atomic forces at finite magnetic temperatures: Phonons in paramagnetic iron. Physical Review B 433.
Journal Article
85, pp. 064101-1 - 064101-9 (2012)
Trends in the elastic response of binary early transition metal nitrides. Physical Review B 434.
Journal Article
60 (4), pp. 1594 - 1602 (2012)
First-principles study of the thermodynamic and elastic properties of eutectic Fe–Ti alloy. Acta Materialia 435.
Journal Article
24, 053202 (2012)
Advancing density functional theory to finite temperatures: Methods and applications in steel design. Journal of Physics: Condensed Matter 436.
Journal Article
84, pp. 224119-1 - 224119-8 (2011)
Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations and hysteresis loops. Physical Review B 437.
Journal Article
84 (21), pp. 214107-1 - 214107-20 (2011)
Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca. Physical Review B 438.
Journal Article
84, 245203, pp. 1 - 10 (2011)
Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H. Physical Review B 439.
Journal Article
84 (19), 193304, pp. 1 - 4 (2011)
Quasiparticle band offsets of semiconductor heterojunctions from a generalized marker method. Physical Review B 440.
Journal Article
99, pp. 191904-1 - 191904-3 (2011)
Designing shape-memory Heusler alloys from first-principles. Applied Physics Letters