Vibrational and thermal properties of ScN and YN: quasi-harmonic approximation calculations and anharmonic effects

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study

(2011) Bivas Saha et al.   JOURNAL OF APPLIED PHYSICS

Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study

(2010) Bivas Saha et al.   JOURNAL OF APPLIED PHYSICS

Calculating the anharmonic free energy from first principles

(2010) Zhongqing Wu   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermal conductivity of (Zr,W)N/ScN metal/semiconductor multilayers and superlattices

(2009) Vijay Rawat et al.   JOURNAL OF APPLIED PHYSICS

Thermoelectric Transport in a ZrN/ScN Superlattice

(2009) Mona Zebarjadi et al.   JOURNAL OF ELECTRONIC MATERIALS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculated phonon band structure and density of states and interpretation of the Raman spectrum in rocksalt ScN

(2009) Tula R. Paudel et al.   PHYSICAL REVIEW B

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Vibrational properties of rare-earth nitrides: Raman spectra and theory

(2009) S. Granville et al.   PHYSICAL REVIEW B

Effective semiempirical ansatz for computing anharmonic free energies

(2009) Zhongqing Wu et al.   PHYSICAL REVIEW B

Linear response theoretical study of the exchange interactions in Mn-doped ScN: Effects of disorder, band gap, and doping

(2008) Aditi Herwadkar et al.   PHYSICAL REVIEW B