Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · cond-mat/9911315

Implementation of an all-electron GW Approximation using the Projector Augmented Wave method: II. Application to the optical properties of semiconductors

B. Arnaud·M. Alouani
View original source ↗Read source document ↗Export metadata ↓

Abstract

We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs, InP, Mg$_2$Si, C, and LiCl. The aim being to study the size of both local-field (LF) and the quasi-particle (QP) corrections to the calculated dielectric function obtained using the local density approximation (LDA). We found that while the QP corrections tend to align the calculated structures in the optical spectra with their experimental counterparts, the LF effects don't change these peak positions but systematically reduce the intensities of the so called $E_1$ and $E_2$ structures in all the optical spectra. The reduction of the intensity of the $E_1$ peak worsen the agreement with experiment while that of $E_2$ improves it. We then show that the local-field correction improves considerably the calculated static dielectric constants of all studied semiconductors. Because the static dielectric constant is a ground state property, the remaining discrepancy with experiment should be attributed to the the LDA itself. On the other hand, as expected, the calculation of the static dielectric constant using the GW quasiparticle energies and including the LF effects is underestimated for all the semiconductors. The excitonic effects should then correct for this discrepancy with experiment.

Explore related subjects

cond-mat.mtrl-scicond-mat.str-el

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

B. Arnaud, M. Alouani. 1999-11-19. Implementation of an all-electron GW Approximation using the Projector Augmented Wave method: II. Application to the optical properties of semiconductors. https://arxiv.org/abs/cond-mat/9911315

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Impact of electron--spin coupling on exchange coupling parameters: a nonperturbative approach

Exchange coupling parameters $J_{ij}$ in the Heisenberg model are crucial for describing magnetic behavior at the atomic level. In magnetic materials, spin fluctuations can be accompanied by a self-consistent electronic response, i.e., electron--spin coupling in the sense of electronic feedback to finite spin rotations. However, the quantitative importance of this coupling in extracting reliable $J_{ij}$ has not been fully clarified. Here, using fully self-consistent, nonperturbative evaluations, we show that finite-angle spin rotations induce such electronic feedback and quantify how strongly it renormalizes the extracted $J_{ij}$. We examine systems of both fundamental and practical interest, including perovskite SrMnO$_3$, Nd-based permanent-magnet compounds (Nd$_2$Fe$_{14}$B and Nd$_2$Co$_{14}$B), and elemental 3$d$ transition metals. The nonperturbative approach yields exchange couplings that remain consistent over a wide range of rotation angles. Moreover, when the sampled configurations represent the magnetic disorder near the transition, spin models parameterized in this way give reasonable agreement with experimental magnetic phase-transition temperatures. Overall, our results demonstrate the quantitative impact of electron--spin coupling on the exchange coupling parameters $J_{ij}$ and provide a nonperturbative route to effective $J_{ij}$ for a specified regime of magnetic disorder.

cond-mat.mtrl-sci↗
arXiv2026

Benchmarking and advancing machine-learning interatomic potentials for 3C-SiC across equilibrium and extreme conditions

Several machine-learning interatomic potentials (MLIPs) have been developed for cubic silicon carbide (3C-SiC). Here, we benchmark seven existing MLIPs against a common set of structural, thermal, defect, radiation-damage, disordered-phase, and computational-performance tests. We also introduce two complementary MLIPs trained on DFT-labeled crystalline, liquid, amorphous, and defective configurations. TGAP, a Gaussian approximation potential based on the \verb|soap_turbo| descriptor, provides consistently high accuracy across the sampled configurational space. MTP, a custom moment tensor potential, retains good accuracy across these regimes while offering substantially lower computational cost, GPU acceleration, and access to multi-million-atom simulations. As an application-level test, both potentials remain stable in displacement cascades spanning short-range repulsion, transient disorder, and recrystallization. Overall, MTP emerges as a particularly strong accuracy--cost compromise for large-scale and strongly non-equilibrium simulations of 3C-SiC.

cond-mat.mtrl-sci↗
arXiv2026

Loss of altermagnetic order and smooth restoration of Kramers' spin degeneracy with increasing temperature in CrSb and MnTe

We describe how thermally induced spin fluctuations modify the electronic structures of two prototypical altermagnets, CrSb and MnTe, via application of the disordered local moment picture. For both materials, our self-consistent, ab initio calculations demonstrate that local magnetic moments persist on Cr and Mn atoms in their paramagnetic states, necessitating a spin-polarised description of the electronic structure even above the Néel temperature, $T_\mathrm{N}$. Moreover, Kramers' spin degeneracy, which is broken for both materials in their altermagnetic ground states, is shown to be smoothly restored - on the average - as the local moments thermally disorder. In metallic CrSb, this occurs at temperatures well below $T_\mathrm{N}$ and the signature effects of its altermagnetism are lost as the magnetic disorder induces heavy smearing of strongly dispersive electronic states around the Fermi energy. By contrast, in semiconducting MnTe, with its band gap largely unaffected by magnetic disorder, the spin degeneracy only returns at temperatures close to and above $T_\mathrm{N}$. We quantify the temperature dependence of the altermagnetic order parameter and the underlying electronic structures of both materials, with implications for their spin transport and spectroscopic properties.

cond-mat.mtrl-sci↗