More Like this

1. Exploring Jahn-Teller distortions: a local vibrational mode perspective

   https://doi.org/10.1007/s00894-024-05882-8  

   Quintano, Mateus; Moura, Renaldo T; Kraka, Elfi (April 2024, Journal of Molecular Modeling)

   AbstractThe characterization of normal mode (CNM) procedure coupled with an adiabatic connection scheme (ACS) between local and normal vibrational modes, both being a part of the Local Vibrational Mode theory developed in our group, can identify spectral changes as structural fingerprints that monitor symmetry alterations, such as those caused by Jahn-Teller (JT) distortions. Employing the PBE0/Def2-TZVP level of theory, we investigated in this proof-of-concept study the hexaaquachromium cation case,$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$/$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$, as a commonly known example for a JT distortion, followed by the more difficult ferrous and ferric hexacyanide anion case,$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$/$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$. We found that in both cases CNM of the characteristic normal vibrational modes reflects delocalization consistent with high symmetry and ACS confirms symmetry breaking, as evidenced by the separation of axial and equatorial group frequencies. As underlined by the Cremer-Kraka criterion for covalent bonding, from$$\mathrm {[Cr{(OH_2)}_6]^{3+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{3+}$to$$\mathrm {[Cr{(OH_2)}_6]^{2+}}$$ ${\left[\mathrm{Cr}{\left({\mathrm{OH}}_2\right)}_6\right]}^{2+}$there is an increase in axial covalency whereas the equatorial bonds shift toward electrostatic character. From$$\mathrm {[Fe{(CN)}_6]^{4-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{4-}$to$$\mathrm {[Fe{(CN)}_6]^{3-}}$$ ${\left[\mathrm{Fe}{\left(\mathrm{CN}\right)}_6\right]}^{3-}$we observed an increase in covalency without altering the bond nature. Distinct$$\pi $$ $\pi$back-donation disparity could be confirmed by comparison with the isolated CN$$^-$$ ${}^{-}$system. In summary, our study positions the CNM/ACS protocol as a robust tool for investigating less-explored JT distortions, paving the way for future applications. Graphical abstractThe adiabatic connection scheme relates local to normal modes, with symmetry breaking giving rise to axial and equatorial group local frequencies 

   more » « less
2. A case study of SMEFT $$ \mathcal{O}\left(1/{\Lambda}^4\right) $$ effects in diboson processes: pp → W±(ℓ±ν)γ

   https://doi.org/10.1007/JHEP05(2024)223  

   Martin, Adam (May 2024, Journal of High Energy Physics)

   A<sc>bstract</sc> In this paper we explorepp→W^±(ℓ^±ν)γto$$ \mathcal{O}\left(1/{\Lambda}^4\right) $$ $O\left(1/{\Lambda }^4\right)$in the SMEFT expansion. Calculations to this order are necessary to properly capture SMEFT contributions that grow with energy, as the interference between energy-enhanced SMEFT effects at$$ \mathcal{O}\left(1/{\Lambda}^2\right) $$ $O\left(1/{\Lambda }^2\right)$and the Standard Model is suppressed. We find that there are several dimension eight operators that interfere with the Standard Model and lead to the same energy growth, ~$$ \mathcal{O}\left({E}^4/{\Lambda}^4\right) $$ $O\left(E^4/{\Lambda }^4\right)$, as dimension six squared. While energy-enhanced SMEFT contributions are a main focus, our calculation includes the complete set of$$ \mathcal{O}\left(1/{\Lambda}^4\right) $$ $O\left(1/{\Lambda }^4\right)$SMEFT effects consistent with U(3)⁵flavor symmetry. Additionally, we include the decay of theW^±→ ℓ^±ν, making the calculation actually$$ \overline{q}{q}^{\prime}\to {\ell}^{\pm}\nu \gamma $$ $\overline{q}{q}^{\prime }\to {\ell }^{\pm }\mathrm{\nu \gamma }$. As such, we are able to study the impact of non-resonant SMEFT operators, such as$$ \left({L}^{\dagger }{\overline{\sigma}}^{\mu }{\tau}^IL\right)\left({Q}^{\dagger }{\overline{\sigma}}^{\nu }{\tau}^IQ\right) $$ $\left(L^{†}{\overline{\sigma }}^{\mu }{\tau }^{I}L\right)\left(Q^{†}{\overline{\sigma }}^{\nu }{\tau }^{I}Q\right)$B_μν, which contribute to$$ \overline{q}{q}^{\prime}\to {\ell}^{\pm}\nu \gamma $$ $\overline{q}{q}^{\prime }\to {\ell }^{\pm }\mathrm{\nu \gamma }$directly and not to$$ \overline{q}{q}^{\prime}\to {W}^{\pm}\gamma $$ $\overline{q}{q}^{\prime }\to W^{\pm }\gamma$. We show several distributions to illustrate the shape differences of the different contributions. 

   more » « less
3. Anderson critical metal phase in trivial states protected by average magnetic crystalline symmetry

   https://doi.org/10.1038/s41467-024-47467-2  

   Wang, Fa-Jie; Xiao, Zhen-Yu; Queiroz, Raquel; Bernevig, B Andrei; Stern, Ady; Song, Zhi-Da (December 2024, Nature Communications)

   Abstract Transitions between distinct obstructed atomic insulators (OAIs) protected by crystalline symmetries, where electrons form molecular orbitals centering away from the atom positions, must go through an intermediate metallic phase. In this work, we find that the intermediate metals will become a scale-invariant critical metal phase (CMP) under certain types of quenched disorder that respect the magnetic crystalline symmetries on average. We explicitly construct models respecting averageC_2zT, m, andC_4zTand show their scale-invariance under chemical potential disorder by the finite-size scaling method. Conventional theories, such as weak anti-localization and topological phase transition, cannot explain the underlying mechanism. A quantitative mapping between lattice and network models shows that the CMP can be understood through a semi-classical percolation problem. Ultimately, we systematically classify all the OAI transitions protected by (magnetic) groups$$Pm,P{2}^{{\prime} },P{4}^{{\prime} }$$ $Pm,P{2}^{\prime },P{4}^{\prime }$, and$$P{6}^{{\prime} }$$ $P{6}^{\prime }$with and without spin-orbit coupling, most of which can support CMP. 

   more » « less
4. A new zero-free region for Rankin–Selberg 𝐿-functions

   https://doi.org/10.1515/crelle-2025-0009  

   Harcos, Gergely; Thorner, Jesse (March 2025, Journal für die reine und angewandte Mathematik (Crelles Journal))

   Abstract Let 𝜋 and ${\pi }^{\prime }$\pi^{\prime}be cuspidal automorphic representations of $\mathrm{GL}\left(n\right)$\mathrm{GL}(n)and $\mathrm{GL}\left(n^{\prime }\right)$\mathrm{GL}(n^{\prime})with unitary central characters.We establish a new zero-free region for all $\mathrm{GL}\left(1\right)$\mathrm{GL}(1)-twists of the Rankin–Selberg 𝐿-function $L(s,\pi \times {\pi }^{\prime })$L(s,\pi\times\pi^{\prime}), generalizing Siegel’s celebrated work on Dirichlet 𝐿-functions.As an application, we prove the first unconditional Siegel–Walfisz theorem for the Dirichlet coefficients of $-L^{\prime }(s,\pi \times {\pi }^{\prime })/L(s,\pi \times {\pi }^{\prime })$-L^{\prime}(s,\pi\times\pi^{\prime})/L(s,\pi\times\pi^{\prime}).Also, for $n\le 8$n\leq 8, we extend the region of holomorphy and nonvanishing for the twisted symmetric power 𝐿-functions $L(s,\pi ,{\mathrm{Sym}}^n\otimes \chi )$L(s,\pi,\mathrm{Sym}^{n}\otimes\chi)of any cuspidal automorphic representation of $\mathrm{GL}\left(2\right)$\mathrm{GL}(2). 

   more » « less
5. More accurate $$ \sigma \left(\mathcal{GG}\to h\right),\Gamma \left(h\to \mathcal{GG},\mathcal{AA},\overline{\Psi}\Psi \right) $$ and Higgs width results via the geoSMEFT

   https://doi.org/10.1007/JHEP01(2024)170  

   Martin, Adam; Trott, Michael (January 2024, Journal of High Energy Physics)

   A<sc>bstract</sc> We develop Standard Model Effective Field Theory (SMEFT) predictions ofσ($$ \mathcal{GG} $$ $\mathrm{GG}$→h), Γ(h→$$ \mathcal{GG} $$ $\mathrm{GG}$), Γ(h→$$ \mathcal{AA} $$ $\mathrm{AA}$) to incorporate full two loop Standard Model results at the amplitude level, in conjunction with dimension eight SMEFT corrections. We simultaneously report consistent Γ(h→$$ \overline{\Psi}\Psi $$ $\overline{\Psi }\Psi$) results including leading QCD corrections and dimension eight SMEFT corrections. This extends the predictions of the former processes Γ, σto a full set of corrections at$$ \mathcal{O}\left({\overline{v}}_T^2/{\varLambda}^2{\left(16{\pi}^2\right)}^2\right) $$ $O\left({\overline{v}}_T^2/{\Lambda }^2{\left(16{\pi }^2\right)}^2\right)$and$$ \mathcal{O}\left({\overline{v}}_T^4/{\Lambda}^4\right) $$ $O\left({\overline{v}}_T^4/{\Lambda }^4\right)$, where$$ {\overline{v}}_T $$ ${\overline{v}}_T$is the electroweak scale vacuum expectation value and Λ is the cut off scale of the SMEFT. Throughout, cross consistency between the operator and loop expansions is maintained by the use of the geometric SMEFT formalism. For Γ(h→$$ \overline{\Psi}\Psi $$ $\overline{\Psi }\Psi$), we include results at$$ \mathcal{O}\left({\overline{v}}_T^2/{\Lambda}^2\left(16{\pi}^2\right)\right) $$ $O\left({\overline{v}}_T^2/{\Lambda }^2\left(16{\pi }^2\right)\right)$in the limit where subleadingm_Ψ→ 0 corrections are neglected. We clarify how gauge invariant SMEFT renormalization counterterms combine with the Standard Model counter terms in higher order SMEFT calculations when the Background Field Method is used. We also update the prediction of the total Higgs width in the SMEFT to consistently include some of these higher order perturbative effects. 

   more » « less