High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides

Validity of the rigid band approximation in the study of the thermopower of narrow band gap semiconductors

(2012) Mal-Soon Lee et al.   PHYSICAL REVIEW B

Enhanced Thermoelectric Properties in Zinc Antimonides

(2011) Lasse Bjerg et al.   CHEMISTRY OF MATERIALS

Tight-binding simulation of transition-metal alloys

(2011) Eunan J McEniry et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Transport and optical properties of heavily hole-doped semiconductors BaCu2Se2 and BaCu2Te2

(2011) Michael A. McGuire et al.   JOURNAL OF SOLID STATE CHEMISTRY

Optimized orthogonal tight-binding basis: Application to iron

(2011) Georg K. H. Madsen et al.   PHYSICAL REVIEW B

Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations

(2011) Shidong Wang et al.   Physical Review X

Electronic transport properties of electron- and hole-doped semiconductingC1bHeusler compounds:NiTi1−xMxSn(M=Sc,V)

(2010) Siham Ouardi et al.   PHYSICAL REVIEW B

Structure maps for hcp metals from first-principles calculations

(2010) Ohad Levy et al.   PHYSICAL REVIEW B

New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search

(2010) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Full Tunability of Strain along the fcc-bcc Bain Path in Epitaxial Films and Consequences for Magnetic Properties

(2009) J. Buschbeck et al.   PHYSICAL REVIEW LETTERS

Magnetic properties of Fe-Pd magnetic shape memory alloys: Density functional calculations and epitaxial films

(2008) J. Buschbeck et al.   PHYSICAL REVIEW B