000168463 001__ 168463
000168463 005__ 20260205155159.0
000168463 0247_ $$2doi$$a10.1016/j.mtphys.2025.101973
000168463 0248_ $$2sideral$$a147887
000168463 037__ $$aART-2025-147887
000168463 041__ $$aeng
000168463 100__ $$aZhou, Hao
000168463 245__ $$aMg vacancy and impurity-limited MgO single crystal thermal conductivity
000168463 260__ $$c2025
000168463 5060_ $$aAccess copy available to the general public$$fUnrestricted
000168463 5203_ $$aMagnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.
000168463 536__ $$9info:eu-repo/grantAgreement/ES/MCIU/PID2023-148359NB-C21$$9info:eu-repo/grantAgreement/ES/MICIU/CEX2023-001286-S
000168463 540__ $$9info:eu-repo/semantics/embargoedAccess$$aby-nc-nd$$uhttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
000168463 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000168463 700__ $$aWoo, Hyun
000168463 700__ $$0(orcid)0000-0003-0971-1098$$aCarrete, Jesús
000168463 700__ $$aHua, Zilong
000168463 700__ $$aSaha, Shantanu
000168463 700__ $$aJang, Hyejin
000168463 700__ $$aFeng, Tianli
000168463 773__ $$g60 (2025), 101973 [7 p.]$$tMaterials Today Physics$$x2542-5293
000168463 8564_ $$s1187277$$uhttps://zaguan.unizar.es/record/168463/files/texto_completo.pdf$$yPostprint$$zinfo:eu-repo/date/embargoEnd/2027-12-10
000168463 8564_ $$s1358712$$uhttps://zaguan.unizar.es/record/168463/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint$$zinfo:eu-repo/date/embargoEnd/2027-12-10
000168463 909CO $$ooai:zaguan.unizar.es:168463$$particulos$$pdriver
000168463 951__ $$a2026-02-05-14:37:05
000168463 980__ $$aARTICLE