307 citations · 887 across the 11 of their papers we have counts for
11 papers
First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
Linu Malakkal, Ankita Katre, Shuxiang Zhou +4
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pi…
Synergistic approach towards reproducible high zT in superionic thermoelectric Ag2Te
Navita Jakhar, Nita Bisht, Ankita Katre +1
Recently, the superionic thermoelectrics, which typify the novel `phonon-liquid electron-crystal' concept, have attracted enormous attention due to their ultralow thermal conductiv…
Site independent strong phonon-vacancy scattering in high temperature ceramics ZrB and HfB
Vrishali Sonar, Rohan Dehankar, K. P. Vijayalakshmi +2
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity () of ZrB and HfB are reported. These defects challenge the conventi…
Analytical Models of Phonon-Point Defect Scattering
Ramya Gurunathan, Riley Hanus, Maxwell Dylla +2
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is…
Thermal conductivity of crystalline AlN and the influence of atomic-scale defects
Runjie Lily Xu, Miguel Munoz Rojo, S. M. Islam +8
Aluminum nitride (AlN) plays a key role in modern power electronics and deep-ultraviolet photonics, where an understanding of its thermal properties is essential. Here we measure t…
Phonon transport unveils the prevalent point defects in GaN
Ankita Katre, Jesús Carrete, Tao Wang +2
Determining the types and concentrations of vacancies present in intentionally doped GaN is a notoriously difficult and long-debated problem. Here we use an unconventional approach…
Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles
Nakib Haider Protik, Ankita Katre, Lucas Lindsay +3
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it…
almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
Jesús Carrete, Bjorn Vermeersch, Ankita Katre +4
almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program…
Exceptionally strong phonon scattering by B substitution in cubic SiC
Ankita Katre, Jesús Carrete, Bonny Dongre +2
We use ab-initio calculations to predict the thermal conductivity of cubic SiC with different types of defects. An excellent quantitative agreement with previous experimental measu…
Lattice thermal conductivity of TiZrHfNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes
Simen N. H. Eliassen, Ankita Katre, Georg K. H. Madsen +3
In spite of their relatively high lattice thermal conductivity , the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies hav…
Unraveling the dominant phonon scattering mechanism in thermoelectric compound ZrNiSn
Ankita Katre, Jesús Carrete, Natalio Mingo
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacan…