000133425 001__ 133425
000133425 005__ 20240416133904.0
000133425 0247_ $$2doi$$a10.1103/PhysRevLett.132.116301
000133425 0248_ $$2sideral$$a138142
000133425 037__ $$aART-2024-138142
000133425 041__ $$aeng
000133425 100__ $$aKundu, Ashis
000133425 245__ $$aElectron-Induced Nonmonotonic Pressure Dependence of the Lattice Thermal Conductivity of ¿ -TaN
000133425 260__ $$c2024
000133425 5060_ $$aAccess copy available to the general public$$fUnrestricted
000133425 5203_ $$aRecent theoretical and experimental research suggests that θ-TaN is a semimetal with high thermal conductivity (κ), primarily due to the contribution of phonons (κph). By using first-principles calculations, we show a nonmonotonic pressure dependence of the κ of θ-TaN. κph first increases until it reaches a maximum at around 60 GPa, and then decreases. This anomalous behavior is a consequence of the competing pressure responses of phonon-phonon and phonon-electron interactions, in contrast to the known materials BAs and BP, where the nonmonotonic pressure dependence is caused by the interplay between different phonon-phonon scattering channels. Although TaN has phonon dispersion features similar to BAs at ambient pressure, its response to pressure is different and an overall stiffening of the phonon branches takes place. Consequently, the relevant phonon-phonon scattering weakens as pressure increases. However, the increased electronic density of states near the Fermi level, and specifically the emergence of additional pockets of the Fermi surface at the high-symmetry L point in the Brillouin zone, leads to a substantial increase in phonon-electron scattering at high pressures, driving a decrease in κph.At intermediate pressures (∼20–70 GPa), the κ of TaN surpasses that of BAs. Our Letter provides deeper insight into phonon transport in semimetals and metals where phonon-electron scattering is relevant.
000133425 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000133425 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000133425 700__ $$aChen, Yani
000133425 700__ $$aYang, Xiaolong
000133425 700__ $$aMeng, Fanchen
000133425 700__ $$0(orcid)0000-0003-0971-1098$$aCarrete, Jesús
000133425 700__ $$aKabir, Mukul
000133425 700__ $$aMadsen, Georg K.H.
000133425 700__ $$aLi, Wu
000133425 773__ $$g132, 11 (2024), 116301 [7 pp.]$$pPhys. rev. lett.$$tPhysical Review Letters$$x0031-9007
000133425 8564_ $$s4247353$$uhttps://zaguan.unizar.es/record/133425/files/texto_completo.pdf$$yVersión publicada
000133425 8564_ $$s3107091$$uhttps://zaguan.unizar.es/record/133425/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000133425 909CO $$ooai:zaguan.unizar.es:133425$$particulos$$pdriver
000133425 951__ $$a2024-04-16-13:15:11
000133425 980__ $$aARTICLE