DFT – GGA calculations of magnetic, elastic, thermodynamic and thermoelectric properties of Co2YAl (Y = Ti, V) full Heusler alloy systems

Elastic constants of beryllium: a first-principles investigation

(2016) Andrea Dal Corso   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

(2016) M.H. Elahmar et al.   MATERIALS SCIENCE-POLAND

Calculation of Half-Metal, Debye and Curie Temperatures of Co2VAl Compound: First Principles Study

(2015) Arash Boochani et al.   COMMUNICATIONS IN THEORETICAL PHYSICS

Effect of Fe substitution on the electronic structure, magnetic and thermoelectric properties of Co 2 FeSi full Heusler alloy: A first principle study

(2015) R. Mohankumar et al.   COMPUTATIONAL MATERIALS SCIENCE

First principles study of thermoelectric properties of Li-based half-Heusler alloys

(2015) Manoj K. Yadav et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

(2014) Francesco Muniz-Miranda et al.   Journal of Physical Chemistry C

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio studies of disorder in the full Heusler alloy Co2FexMn1−xSi

(2013) P. J. Hasnip et al.   JOURNAL OF APPLIED PHYSICS

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu2In crystals

(2012) Hsien-Chie Cheng et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

(2011) Yefei Li et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Poisson's ratio and modern materials

(2011) G. N. Greaves et al.   NATURE MATERIALS

Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

(2010) H. Rached et al.   PHYSICA B-CONDENSED MATTER

Itinerant half-metallic ferromagnetsCo2TiZ(Z=Si, Ge, Sn):Ab initiocalculations and measurement of the electronic structure and transport properties

(2010) Joachim Barth et al.   PHYSICAL REVIEW B

I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

(2010) David Kieven et al.   PHYSICAL REVIEW B

Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

(2010) S. Baroni et al.   Reviews in Mineralogy & Geochemistry

High-performance half-Heusler thermoelectric materials Hf1−x ZrxNiSn1−ySby prepared by levitation melting and spark plasma sintering

(2009) Cui Yu et al.   ACTA MATERIALIA

Electronic structure and transport properties of the Heusler compound Co2TiAl

(2009) Tanja Graf et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Demonstration of Half-Metallicity in Fermi-Level-Tuned Heusler AlloyCo2FeAl0.5Si0.5at Room Temperature

(2009) R. Shan et al.   PHYSICAL REVIEW LETTERS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Half-metallic ferromagnets: From band structure to many-body effects

(2008) M. I. Katsnelson et al.   REVIEWS OF MODERN PHYSICS