Pith. sign in

REVIEW 3 major objections 5 minor 50 references

Alkali doping of Zn$_{\rm x}$Mg$_{\rm 1-x}$O alloys for $p$-type conductivity

T0 review · 3 major / 5 minor · reviewed 2026-08-06 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗

Pith's one-line read Lithium and sodium acceptors in rocksalt zinc magnesium oxide are predicted to stay shallow, near 0.1-0.2 eV, making this stable alloy a rare p-type-dopable ultrawide-bandgap oxide.

desk verdict A competent, genuinely new computational prediction of p-type dopability in rocksalt ZnMgO; the missing HSE mixing sensitivity test keeps it from being fully convincing, but it deserves peer review. read the letter →

arxiv 2507.12446 v1 pith:SJZYMADP submitted 2025-07-16 cond-mat.mtrl-sci

John L. Lyons This is my paper
classification cond-mat.mtrl-sci PACS 71.15.Mb71.55.-i71.20.Nr
keywords p-typedopingultrawide-bandgapoxiderocksaltZnOMgalloysholepolaronsalkaliacceptorshybriddensityfunctionaltheorydefectformationenergy
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper uses hybrid density functional theory to argue that alkali-doped zinc magnesium oxide ($\mathrm{Zn}_x\mathrm{Mg}_{1-x}\mathrm{O}$) in the rocksalt crystal structure is a rare ultrawide-bandgap oxide that can be doped $p$-type. Nearly all ultrawide-bandgap oxides trap holes near acceptor dopants, producing large ionization energies and very few free holes; the paper claims this rocksalt alloy avoids the trap because its valence-band maximum sits at the $L$ point of the Brillouin zone, inherited from rocksalt ZnO. As a result, lithium and sodium substitutional acceptors are predicted to be shallow, with ionization energies near 0.1–0.2 eV, and to escape donor compensation under oxygen-rich growth, while the alloy still has a band gap above 4 eV. These are the ingredients needed for $p$-type conductivity in a stable, already-synthesizable structure, which would open the way to bipolar electronic and ultraviolet devices made from an oxide semiconductor.

What carries the argument

The load-bearing object is the $L$-point valence-band maximum of the rocksalt structure. In wurtzite ZnO the valence-band edge at $\Gamma$ supports self-trapped hole polarons that bind to acceptors and make them deep; in rocksalt the valence band is instead highest at the $L$ point, and that higher-lying band promotes hole delocalization. The paper shows the $L$-point valence band survives magnesium alloying — the conduction band at $\Gamma$ rises faster than the $L$-point valence band, widening the indirect gap from 3.57 eV in rocksalt ZnO to roughly 4.4–5.2 eV in the alloys — and connects this electronic structure to acceptor depth and compensation through defect formation energies computed with a screened hybrid functional (34.5% exact exchange, $0.2$ Å$^{-1}$ screening). Chemical-potential limits from secondary phases such as Li$_2$O and Na$_2$O set the incorporation conditions, and surface-slab calculations align the alloy valence bands to vacuum so all compounds sit on a common energy scale.

What would settle it

One measurement would settle the claim: grow a rocksalt $\mathrm{Zn}_x\mathrm{Mg}_{1-x}\mathrm{O}$ film, dope it with lithium or sodium under oxygen-rich conditions, and extract the acceptor ionization energy from the temperature dependence of the hole concentration. An activation energy near 0.1–0.2 eV would confirm the shallow-acceptor picture; an energy near or above the 0.5–0.7 eV range seen in MgO would show the assumed suppression of hole-polaron formation has failed at that composition. A calculation or experiment showing the valence-band maximum reverting to $\Gamma$ at some intermediate composition would also count as a disproof.

Watch

Extended reading notes

Core claim

In rocksalt $\mathrm{Zn}_x\mathrm{Mg}_{1-x}\mathrm{O}$, the valence-band maximum remains at the $L$ point as magnesium is added, as in rocksalt ZnO, while the conduction-band minimum at $\Gamma$ rises rapidly, keeping band gaps above 4 eV while preserving the high-lying valence band that suppresses hole-polaron formation. Defect calculations on both an ordered and a random $\mathrm{Zn}_{0.5}\mathrm{Mg}_{0.5}\mathrm{O}$ supercell show that Li and Na substituting on either cation site act as effective-mass acceptors with ionization energies near 0.1–0.2 eV, with formation energies clustering within about 0.2 eV regardless of the Zn/Mg site, and that under oxygen-rich conditions the compensating donors (oxygen vacancies and alkali interstitials) lie higher in energy except at the valence-band edge. The same alkalis in rocksalt MgO are deep, polaronic acceptors (0.49–0.59 eV for Na and Li, 0.76 eV for K), matching the measured activation energy of about 0.7 eV in Li-doped MgO, and potassium in the alloy is already polaronic at about 0.3 eV. The paper concludes that alkali-doped $\mathrm{Zn}_x\mathrm{Mg}_{1-x}\mathrm{O}$ alloys are a promising route to a $p$-type-dopable ultrawide-bandgap oxide that can be grown in its stable rocksalt phase.

Load-bearing premise

The whole prediction rests on the assumption that the high-lying $L$-point valence-band maximum that suppresses hole trapping in rocksalt ZnO persists across the alloy range and is described accurately by the screened hybrid functional with 34.5% exchange — yet the defect calculations are run at only one composition ($\mathrm{Zn}_{0.5}\mathrm{Mg}_{0.5}\mathrm{O}$, in ordered and one random cell), leaving the rest of the alloy range as an extrapolation.

Editorial extensions

If this is right

  • Rocksalt $\mathrm{Zn}_x\mathrm{Mg}_{1-x}\mathrm{O}$ becomes a $p$-type-dopable ultrawide-bandgap candidate that established growth methods (pulsed laser deposition, molecular beam epitaxy) have already produced, unlike metastable rocksalt ZnO or synthesis-limited rutile GeO$_2$.
  • Under oxygen-rich growth, Li and Na acceptors should yield free holes without strong compensation by oxygen vacancies or alkali interstitials, since those donors lie higher in energy across most of the band gap.
  • Alloy disorder barely perturbs the picture: acceptor formation energies in the random 64-atom cell cluster within about 0.2 eV of the ordered cell, so acceptor depth and compensation behavior should survive local Zn/Mg arrangements.
  • The band gap can be tuned from about 3.6 to 5.2 eV while the valence band keeps its $L$-point character, so $p$-type conductivity is predicted across the alloy range, with potassium marking the alkali size limit (already polaronic at about 0.3 eV).

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If the mechanism is right, these $p$-type acceptors could combine with the established $n$-type doping of zinc oxide families to enable bipolar oxide devices (p-n junctions, ultraviolet emitters) — a step the paper does not itself demonstrate.
  • The sodium-over-lithium ranking, driven by the roughly 3 eV higher interstitial donor of sodium, is a falsifiable prediction that experiments can test independently of the absolute ionization energies.
  • Because the 34.5% exchange mixing overestimates the rocksalt ZnO band gap relative to the reported experimental 2.75 eV, the precise composition window in which the $L$-point mechanism holds is a quantitative open question the paper leaves unbound.
  • The same design rule — a high-lying valence-band maximum away from $\Gamma$ suppressing hole polarons — could screen other rocksalt oxide and II-VI alloy families for $p$-type dopability.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The manuscript uses hybrid density-functional theory to investigate alkali (Li, Na, K) acceptor doping in rocksalt Zn_x Mg_1-x O alloys. After validating HSE with 34.5% exact exchange against lattice parameters and band gaps of MgO and rs-ZnO, the author calculates band structures of ordered alloys at x = 0.25, 0.5, and 0.75 and concludes that the L-point valence-band maximum of rs-ZnO persists upon Mg alloying, keeping band gaps indirect and above 4 eV for Mg-rich compositions. Defect formation energies in ordered and random supercells at x = 0.5 predict that Li and Na substitutional acceptors are shallow (ionization energies near 0.1-0.2 eV), while the same acceptors are deep in MgO (0.49-0.76 eV). The author argues that under O-rich conditions alkali interstitials and oxygen vacancies do not compensate the acceptors, so alkali-doped Zn_x Mg_1-x O forms a p-type dopable ultrawide-bandgap oxide.

Significance. If correct, this is a significant advance: it identifies a synthesizable rocksalt oxide alloy family with predicted shallow acceptors and band gaps above 4 eV, addressing a long-standing hole-localization problem in ultrawide-bandgap oxides. The paper's strengths are that the acceptor ionization energies are computed directly from transition levels, defect calculations are performed in both ordered and disordered supercells, and the MgO results reproduce measured activation energies. The predictions are concrete and testable through Hall-effect and optical measurements on PLD- or MBE-grown ZnMgO films. The main limitation is the unquantified sensitivity of the central prediction to the nonstandard hybrid mixing parameter.

major comments (3)
  1. [§II, §III.D, Table I] The shallow-acceptor prediction rests entirely on HSE with 34.5% exact exchange, a value tuned to the MgO band gap. Because the relative energy of the L-point VBM and the stability of hole polarons are both strongly dependent on the mixing fraction, and because the same functional overestimates the experimental rs-ZnO gap (3.57 vs 2.75 eV in Table I), the conclusion that Li/Na acceptors are shallow in Zn0.5Mg0.5O is not robust without a sensitivity test. Please report the acceptor transition levels and the L-point VBM position for at least one lower mixing fraction (e.g., the standard 0.25) or for a fraction fitted to the experimental rs-ZnO gap, or otherwise justify why these quantities are insensitive to the mixing fraction in this alloy.
  2. [§III.D, Appendix B] The defect chemistry is computed only for Zn0.5Mg0.5O, using one ordered 216-atom supercell and one 64-atom random supercell. The title and abstract claim p-type dopability for Zn_x Mg_1-x O alloys, and band-structure results are presented for x = 0.25, 0.5, and 0.75, but acceptor ionization energies and compensation are not calculated at any composition other than x = 0.5. Since the L-point VBM position and hole-polaron stability can vary nonlinearly with Mg content, the extrapolation to the full alloy range is not directly supported by the data. Please add at least one additional composition (e.g., x = 0.75 or x = 0.25) or explicitly restrict the dopability conclusion to the composition tested.
  3. [§II, Fig. 3] The chemical-potential bounds that define the O-rich and O-poor limits are specified only for binary MgO. For Zn0.5Mg0.5O, the formation energies of Li_Zn, Li_Mg, Na_Zn, and Na_Mg require well-defined mu_Zn and mu_Mg, including constraints from ZnO, MgO, and metallic Zn or Mg; these are not stated. Without them, the relative formation energies in Fig. 3 and the claim that compensation is avoidable under O-rich conditions are not fully reproducible. Please provide the alloy chemical-potential ranges and the phase-equilibria assumptions used for the cation reservoirs.
minor comments (5)
  1. [Appendix B] In the last paragraph, 'acceptor doping should be most affective' should read 'most effective'.
  2. [Table I] The notation '(i)' and '(d)' is not defined in the caption; please define these as indirect and direct band gaps.
  3. [Fig. 2] The symbols for the direct and indirect gaps are not identified in the caption; a legend or explicit symbol definitions would improve readability.
  4. [Title and Abstract] The subscript formatting in 'ZnxMg1−xO' is inconsistent; please standardize to Zn_x Mg_1-x O throughout the abstract and headings.
  5. [Data availability] The statement that data are 'available upon request' is weak for a computational prediction using a nonstandard functional; consider depositing input files, structures, and defect geometries as supplementary material.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the shallow-acceptor and alloy band-gap results are direct first-principles predictions, not refitted inputs or self-citation-loaded claims.

full rationale

The derivation chain is self-contained. The central predictions, namely that Li and Na substitutional acceptors in Zn0.5Mg0.5O are shallow (ionization energies near 0.1–0.2 eV) and avoid donor compensation under O-rich conditions, are obtained from explicit hybrid-DFT defect formation-energy calculations in Section III.D and Appendix B, with formation energies computed from total energies and chemical potentials. These quantities are not fitted to any experimental acceptor level. The HSE mixing of 34.5% is calibrated to the experimental MgO band gap and lattice parameters, which are independent of the p-type dopability claim in the alloy; the MgO Li_Mg result (0.59 eV) is compared with, not fitted to, the reported 0.7 eV experiment. The foundational premise that rocksalt ZnO resists hole polarons and is p-type dopable is attributed to the external work of Goyal and Stevanović (Ref. 29), not to the author's own prior publications. The self-citations present (e.g., Refs. 15, 19, 25, 30) support functional choices or analogous defect behavior but do not carry the alloy-specific conclusion. No equation or definition makes the predicted acceptor ionization energy equal to an input by construction, and no fitted parameter is renamed as a prediction. The functional-sensitivity concern about the 34.5% mixing is a robustness/correctness issue, not a circularity.

Assumptions & free parameters 2 free parameters · 5 assumptions · 0 invented entities

The central prediction rests on the transfer of the L-point VBM mechanism from rs-ZnO to the alloy, on the accuracy of HSE for polaron energetics, and on the representativeness of a single intermediate composition. No new physical entities are introduced.

free parameters (2)
  • HSE mixing parameter alpha = 34.5%
    Chosen to reproduce the experimental band gap of MgO (and improve rs-ZnO gap vs. prior work); the paper does not test sensitivity of the defect results to this choice.
  • HSE screening parameter mu = 0.2 per Angstrom
    Standard HSE screening length, but a chosen parameter that affects band structure and polaron energetics.
assumptions (5)
  • domain assumption Hybrid DFT with the HSE functional accurately describes the electronic structure and defect properties of rocksalt oxides.
    The entire study relies on this; validation is limited to band gaps and lattice parameters of the endpoints.
  • domain assumption The L-point valence-band maximum suppresses hole polaron formation in the alloys.
    Mechanism inherited from prior work on rs-ZnO (Goyal and Stevanović); the paper assumes it transfers to the alloy system without direct verification.
  • ad hoc to paper The ordered Zn0.5Mg0.5O supercell is representative of the random alloy for defect energetics.
    Tested only with a 64-atom random cell and six configurations at one composition; the similarity is claimed but limited.
  • domain assumption The set of defects considered (alkali substitutionals, alkali interstitials, cation vacancies, oxygen vacancies) is sufficient for the compensation analysis.
    Other potential compensating defects such as antisites, impurity complexes, or hydrogen are not evaluated.
  • standard math Chemical potentials are constrained by the formation of the relevant secondary phases (Li2O, Na2O, K2O).
    Standard formalism for defect formation energies; the calculated formation enthalpies appear consistent with prior values.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Alkali doping of Zn$_{\rm x}$Mg$_{\rm 1-x}$O alloys for $p$-type conductivity." pith.science (2026). https://pith.science/paper/SJZYMADP

@misc{pith2026250712446,
  author       = {Pith},
  title        = {Pith review of: Alkali doping of Zn$_\rm x$Mg$_\rm 1-x$O alloys for $p$-type conductivity},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/SJZYMADP}},
  note         = {Machine review of arXiv:2507.12446}
}
abstract

Nearly all ultrawide-bandgap oxides are affected by hole localization that limits $p$-type conductivity and thus potential applications for these materials. Highly localized holes, also known as hole polarons, trap in the vicinity of acceptor dopants, giving rise to large ionization energies and severely constraining free hole concentrations. Though this hole-trapping behavior affects wurtzite zinc oxide, rocksalt zinc oxide was recently found to be resistant to the formation of hole polarons. Moreover, $p$-type doping using lithium acceptors was predicted to be achievable. While rocksalt zinc oxide is metastable and has a band gap near $\sim$3 eV, here it is found that zinc magnesium oxide (Zn$_{\rm x}$Mg$_{\rm 1-x}$O) alloys remain $p$-type dopable within the stable rocksalt crystal structure, in addition to exhibiting band gaps in excess of 4 eV. As in rocksalt zinc oxide, alkali acceptors are shallow in zinc magnesium oxide and do not appear to be affected by donor compensation. These results indicate that alkali-doped Zn$_{\rm x}$Mg$_{\rm 1-x}$O alloys are a promising system for achieving a $p$-type dopable ultrawide-bandgap oxide.

Figures

Figures reproduced from arXiv: 2507.12446 by the authors.

Figure 1
Figure 1. FIG. 1. (a) Formation energy versus Fermi level for im [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. (a) Direct and indirect band gaps as a function of [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 4
Figure 4. FIG. 4. HSE-calculated band structures of (a) rs-ZnO, (b) rs-Zn [PITH_FULL_IMAGE:figures/full_fig_p006_4.png] view at source ↗
Figures from the paper (1 more)
Figure 5
Figure 5. Figure 5: FIG. 5. Formation energy versus Fermi level for impurities [PITH_FULL_IMAGE:figures/full_fig_p006_5.png]

Discussion (0). Sign in to comment.

Reference graph

Works this paper leans on

50 extracted references · 50 canonical work pages

  1. [1]

    Ultrawide- bandgap semiconductors: Research opportunities and challenges,

    J. Y. Tsao, S. Chowdhury, M. A. Hollis, D. Jena, N. M. Johnson, K. A. Jones, R. J. Kaplar, S. Rajan, C. G. Van de Walle, E. Bellotti, C. L. Chua, R. Collazo, M. E. Coltrin, J. A. Cooper, K. R. Evans, S. Graham, T. A. Grotjohn, E. R. Heller, M. Higashiwaki, M. S. Islam, P. W. Juodawlkis, M. A. Khan, A. D. Koehler, J. H. 7 Leach, U. K. Mishra, R. J. Nemanic...

    work page 2017

  2. [2]

    Dopants and defects in ultra-wide bandgap semiconductors,

    J. L. Lyons, D. Wickramaratne, and A. Janotti, “Dopants and defects in ultra-wide bandgap semiconductors,” Cur- rent Opinion in Solid State and Materials Science30, 101148 (2024)

    work page 2024

  3. [3]

    Extreme-Band-Gap Semiconductors with Shallow Dopants and Mobile Carriers

    S. Chae, N. Sanders, K. A. Mengle, A. Wang, X. Zhang, J. L. Bartolome, K. Luo, Y.-C. Huang, F. Giustino, J. T. Heron, and E. Kioupakis, “Extreme-band-gap semi- conductors with shallow dopants and mobile carriers,” (2025), arXiv:2506.07284 [cond-mat.mtrl-sci]

    work page Pith review arXiv 2025

  4. [4]

    Can the oxygen 2p band be hole doped?

    T. N. H. Vu and Y. Kumagai, “Can the oxygen 2p band be hole doped?” (2025), arXiv:2506.11619 [cond- mat.mtrl-sci]

    work page arXiv 2025

  5. [5]

    Electri- cal conduction in homoepitaxial, boron-doped diamond films,

    E. Visser, G. Bauhuis, G. Janssen, W. Vollenberg, J. Willem, W. van Enckevort, and L. Giling, “Electri- cal conduction in homoepitaxial, boron-doped diamond films,” J. Phys.: Condens. Matter4, 7365–7376 (1992)

    work page 1992

  6. [6]

    An aluminium nitride light-emitting diode with a wavelength of 210 nanometres,

    Y. Taniyasu, M. Kasu, and T. Makimoto, “An aluminium nitride light-emitting diode with a wavelength of 210 nanometres,” Nature441, 325–328 (2006)

    work page 2006

  7. [7]

    234 nm far-ultraviolet-C light- emitting diodes with polarization-doped hole injection layer,

    T. Kolbe, A. Knauer, J. Rass, H. K. Cho, S. Hagedorn, F. Bilchenko, A. Muhin, J. Ruschel, M. Kneissl, S. Ein- feldt, and M. Weyers, “234 nm far-ultraviolet-C light- emitting diodes with polarization-doped hole injection layer,” Appl. Phys. Lett.122, 191101 (2023)

    work page 2023

  8. [8]

    High-temperature cubic boron nitride p-n junc- tion diode made at high pressure,

    O. Mishima, J. Tanaka, S. Yamaoka, and O. Fuku- naga, “High-temperature cubic boron nitride p-n junc- tion diode made at high pressure,” Science238, 181 (1987)

    work page 1987

Show all 50 references
  1. [9]

    Hole polarons andp-type doping in boron nitride poly- morphs,

    L. Weston, D. Wickramaratne, and C. G. Van de Walle, “Hole polarons andp-type doping in boron nitride poly- morphs,” Phys. Rev. B96, 100102R (2017)

    2017

  2. [10]

    Control of n-type electrical conductivity for cubic boron nitride (c-BN) epitaxial layers by Si doping,

    K. Hirama, Y. Taniyasu, H. Yamamoto, and K. Kuma- mura, “Control of n-type electrical conductivity for cubic boron nitride (c-BN) epitaxial layers by Si doping,” Appl. Phys. Lett.116, 162104 (2020)

    2020

  3. [11]

    Prospects forn-type conductivity in cubic boron nitride,

    M. E. Turiansky, D. Wickramaratne, J. L. Lyons, and C. G. Van de Walle, “Prospects forn-type conductivity in cubic boron nitride,” Appl. Phys. Lett.119, 162105 (2021)

    2021

  4. [12]

    Recent progress in Ga2O3 power devices,

    M. Higashiwaki, K. Sasaki, H. Murakami, Y. Kumagai, A. Koukitu, A. Kuramata, T. Masui, and S. Yamakoshi, “Recent progress in Ga2O3 power devices,” Semiconduc- tor Science and Technology31, 034001 (2016)

    2016

  5. [13]

    Editors' choice−review−theory and characterization of doping and defects inβ-Ga 2O3,

    M. J. Tadjer, J. L. Lyons, N. Nepal, J. A. Fre- itas, A. D. Koehler, and G. M. Foster, “Editors' choice−review−theory and characterization of doping and defects inβ-Ga 2O3,” ECS J. Sol. State Sci. Tech- nol.8, Q3187–Q3194 (2019)

    2019

  6. [14]

    Role of self-trapping in luminescence andp-type conductivity of wide-band-gap oxides,

    J. B. Varley, A. Janotti, C. Franchini, and C. G. Van de Walle, “Role of self-trapping in luminescence andp-type conductivity of wide-band-gap oxides,” Phys. Rev. B85, 081109 (2012)

    2012

  7. [15]

    Self-trapped holes and polaronic acceptors in ultrawide-bandgap oxides,

    J. L. Lyons, “Self-trapped holes and polaronic acceptors in ultrawide-bandgap oxides,” J. Appl. Phys.131, 025701 (2022)

    2022

  8. [16]

    On the fea- sibility ofp-type Ga 2O3,

    A. Kyrtsos, M. Matsubara, and E. Bellotti, “On the fea- sibility ofp-type Ga 2O3,” Appl. Phys. Lett.112, 032108 (2018)

    2018

  9. [17]

    A survey of acceptor dopants forβ-Ga 2O3,

    J. L. Lyons, “A survey of acceptor dopants forβ-Ga 2O3,” Semicon. Sci. Technol.33, 05LT02 (2018)

    2018

  10. [18]

    Rutile GeO 2: An ultrawide-band-gap semiconductor with ambipolar doping,

    S. Chae, J. Lee, K. A. Mengle, J. T. Heron, and E. Kioupakis, “Rutile GeO 2: An ultrawide-band-gap semiconductor with ambipolar doping,” Appl. Phys. Lett.114, 102104 (2019)

    2019

  11. [19]

    A p-type dopable ultrawide- bandgap oxide,

    J. L. Lyons and A. Janotti, “A p-type dopable ultrawide- bandgap oxide,” J Phys.: Cond. Matter36, 085501 (2023)

    2023

  12. [20]

    Shallow valence band of rutile GeO 2 and p-type doping,

    C. A. Niedermeier, K. Ide, T. Katase, H. Hosono, and T. Kamiya, “Shallow valence band of rutile GeO 2 and p-type doping,” J. Phys. Chem. C124, 25721–25728 (2020)

    2020

  13. [21]

    Growth of GeO2 on r-plane and c-plane sap- phires by MOCVD,

    I. Rahaman, H. D. Ellis, K. Anderson, M. A. Scarpulla, and K. Fu, “Growth of GeO2 on r-plane and c-plane sap- phires by MOCVD,” ACS Applied Engineering Materials 2, 1724–1736 (2024)

    2024

  14. [22]

    Bulk single crystals and physi- cal properties of rutile GeO 2 for high-power electronics and deep-ultraviolet optoelectronics,

    Z. Galazka, R. Blukis, A. Fiedler, S. Bin Anooz, J. Zhang, M. Albrecht, T. Remmele, T. Schulz, D. Klimm, M. Pietsch, A. Kwasniewski, A. Dittmar, S. Ganschow, U. Juda, K. Stolze, M. Suendermann, T. Schroeder, and M. Bickermann, “Bulk single crystals and physi- cal properties of...

    2024

  15. [23]

    Insights into the hydrothermal metastability of stishovite and coesite,

    N. M. K. Linn, M. Madal, B. Li, Y. Fei, and K. Land- skron, “Insights into the hydrothermal metastability of stishovite and coesite,” ACS Omega3, 14225 (2018)

    2018

  16. [24]

    Discovery of a robustp-type ultraw- ide bandgap oxide semiconductor: LiGa 5O8,

    K. Zhang, V. G. T. Vangipuram, H.-L. Huang, J. Hwang, and H. Zhao, “Discovery of a robustp-type ultraw- ide bandgap oxide semiconductor: LiGa 5O8,” Advanced Electronic Materials11, 2300550 (2025)

    2025

  17. [25]

    Deep polaronic acceptors in LiGa 5O8,

    J. L. Lyons, “Deep polaronic acceptors in LiGa 5O8,” J. Appl. Phys.135, 165705 (2024)

    2024

  18. [26]

    Native defects and their complexes in spinel LiGa 5O8,

    K. Dabsamut, K. Takahashi, and W. R. L. Lambrecht, “Native defects and their complexes in spinel LiGa 5O8,” J. Appl. Phys.135, 235707 (2024)

    2024

  19. [27]

    First-principles optical spectra forfcenters in MgO,

    P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. R¨ odl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle, “First-principles optical spectra forfcenters in MgO,” Phys. Rev. Lett.108, 126404 (2012)

    2012

  20. [28]

    p- type semiconducting properties in lithium-doped MgO single crystals,

    M. M. Tard ´ ıo, R. Ram ´ ırez, R. Gonz´ alez, and Y. Chen, “p- type semiconducting properties in lithium-doped MgO single crystals,” Phys. Rev. B66, 134202 (2002)

    2002

  21. [29]

    Metastable rocksalt ZnO isp-type dopable,

    A. Goyal and V. Stevanovi´ c, “Metastable rocksalt ZnO isp-type dopable,” Phys. Rev. Mater.2, 084603 (2018)

    2018

  22. [30]

    Why ni- trogen cannot lead top-type conductivity in ZnO,

    J. L. Lyons, A. Janotti, and C. G. Van de Walle, “Why ni- trogen cannot lead top-type conductivity in ZnO,” Appl. Phys. Lett.95, 252105 (2009)

    2009

  23. [31]

    Trapping of cu- bic ZnO nanocrystallites at ambient conditions,

    F. Decremps, J. Pellicer-Porres, F. Datchi, J. P. Iti´ e, A. Polian, F. Baudelet, and J. Z. Jiang, “Trapping of cu- bic ZnO nanocrystallites at ambient conditions,” Appl. Phys. Lett.81, 4820–4822 (2002)

    2002

  24. [32]

    Realization of band gap above 5.0 eV in metastable cubic-phase MgxZn1−xO alloy films,

    S. Choopun, R. D. Vispute, W. Yang, R. P. Sharma, T. Venkatesan, and H. Shen, “Realization of band gap above 5.0 eV in metastable cubic-phase MgxZn1−xO alloy films,” Appl. Phys. Lett.80, 1529–1531 (2002)

    2002

  25. [33]

    Growth and stability of rocksalt Zn1−xMgxO epilayers and ZnO/MgO superlattice on MgO (100) substrate by molecular beam epitaxy,

    C.-Y. J. Lu, Y.-T. Tu, T. Yan, A. Trampert, L. Chang, and K. H. Ploog, “Growth and stability of rocksalt Zn1−xMgxO epilayers and ZnO/MgO superlattice on MgO (100) substrate by molecular beam epitaxy,” J. Chem. Phys.144, 214704 (2016)

    2016

  26. [34]

    Rocksalt ZnMgO alloys for ultraviolet 8 applications: Origin of band-gap fluctuations and direct- indirect transitions,

    I. Gorczyca, M. Wierzbowska, D. Jarosz, J. Z. Domagala, A. Reszka, D. Le Si Dang, F. Donatini, N. E. Christensen, and H. Teisseyre, “Rocksalt ZnMgO alloys for ultraviolet 8 applications: Origin of band-gap fluctuations and direct- indirect transitions,” Phys. Rev. B101, 245202 (2020)

    2020

  27. [35]

    Projector augmented-wave method,

    P. E. Bl¨ ochl, “Projector augmented-wave method,” Phys. Rev. B50, 17953 (1994)

    1994

  28. [36]

    From ultrasoft pseudopoten- tials to the projector augmented-wave method,

    G. Kresse and J. Joubert, “From ultrasoft pseudopoten- tials to the projector augmented-wave method,” Phys. Rev. B59, 1758 (1999)

    1999

  29. [37]

    Hybrid func- tionals based on a screened Coulomb potential,

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid func- tionals based on a screened Coulomb potential,” J. Chem. Phys.118, 8207 (2003)

    2003

  30. [38]

    Erratum:

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Erratum: ”Hybrid functionals based on a screened Coulomb po- tential” [J. Chem. Phys. 118, 8207 (2003)],” J. Chem. Phys.124, 219906 (2006)

    2003

  31. [39]

    Exciton spectra of CaO and MgO,

    R. C. Whited and W. C. Walker, “Exciton spectra of CaO and MgO,” Phys. Rev. Lett.22, 1428–1430 (1969)

    1969

  32. [40]

    High temper- ature thermal expansion of ThO 2, MgO, and Y 2O3 by X-ray diffraction,

    K. Hirata, K. Moriya, and Y. Waseda, “High temper- ature thermal expansion of ThO 2, MgO, and Y 2O3 by X-ray diffraction,” Journal of Materials Science12, 838– 839 (1977)

    1977

  33. [41]

    First-principles study of ground- and excited-state prop- erties of MgO, ZnO, and CdO polymorphs,

    A. Schleife, F. Fuchs, J. Furthm¨ uller, and F. Bechstedt, “First-principles study of ground- and excited-state prop- erties of MgO, ZnO, and CdO polymorphs,” Phys. Rev. B73, 245212 (2006)

    2006

  34. [42]

    Optical properties of wurtzite and rock-salt ZnO under pressure,

    J. A. Sans, A. Segura, F. J. Manj´ on, B. Mar ´ ı, A. Mu˜ noz, and M. J. Herrera-Cabrera, “Optical properties of wurtzite and rock-salt ZnO under pressure,” Microelec- tronics Journal36, 928–932 (2005)

    2005

  35. [43]

    Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures,

    H. Karzel, W. Potzel, M. K¨ offerlein, W. Schiessl, M. Steiner, U. Hiller, G. M. Kalvius, D. W. Mitchell, T. P. Das, P. Blaha, K. Schwarz, and M. P. Paster- nak, “Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures,” Phys. Rev. B53, 11425–114...

    1996

  36. [44]

    First- principles calculations for point defects in solids,

    C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C. G. Van de Walle, “First- principles calculations for point defects in solids,” Rev. Mod. Phys.86, 253–305 (2014)

    2014

  37. [45]

    Fullyabinitiofinite-size corrections for charged-defect supercell calculations,

    C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, “Fullyabinitiofinite-size corrections for charged-defect supercell calculations,” Phys. Rev. Lett.102, 016402 (2009)

    2009

  38. [46]

    Electrostatic interactions between charged defects in su- percells,

    C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, “Electrostatic interactions between charged defects in su- percells,” Phys. Stat. Sol. B248, 1067 (2011)

    2011

  39. [47]

    Heterostructure band offset engineering,

    A. Franciosi and C. G. Van de Walle, “Heterostructure band offset engineering,” Surf. Sci.25, 1 (1996)

    1996

  40. [48]

    VESTA 3 for three- dimensional visualization of crystal, volumetric and mor- phology data,

    K. Momma and F. Izumi, “VESTA 3 for three- dimensional visualization of crystal, volumetric and mor- phology data,” J. Appl. Crystallogr.44, 1272–1276 (2011)

    2011

  41. [49]

    Deep-level de- fects and impurities in InGaN alloys,

    D. Wickramaratne, C. E. Dreyer, J.-X. Shen, J. L. Lyons, A. Alkauskas, and C. G. Van de Walle, “Deep-level de- fects and impurities in InGaN alloys,” physica status so- lidi (b)257, 1900534 (2020)

    2020

  42. [50]

    Polymorphism, band-structure, band-lineup, and alloy energetics of the group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS,

    S. Lany, “Polymorphism, band-structure, band-lineup, and alloy energetics of the group II oxides and sulfides MgO, ZnO, CdO, MgS, ZnS, CdS,” inOxide-based Mate- rials and Devices V, Vol. 8987, edited by F. H. Teherani, D. C. Look, and D. J. Rogers, International Society for Op...

    2014

Pith tools

Reviewed August 6, 2026 · model on record in the stance chip above.