Point defects, impurities, and small hole polarons in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">GdTiO</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math>

Bjaalie, Lars; Janotti, Anderson; Krishnaswamy, Karthik; Walle, Chris G. Van de

doi:10.1103/physrevb.93.115316

Cited by 23 publications

(10 citation statements)

References 44 publications

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“…Experience and insights gained by the semiconductor community in the past years in DFT studies of doping conventional semiconductors [172][173][174][175][176][177][178][179][180][181] can be leveraged, extended, and deepened in studying carriers in "Quantum Materials" such as delectron oxides 87,182 or the nitrogen-vacancy center in diamond [169][170][171] , once they are described by symmetry-broken DFT (Sec. 3).…”

Section: Doping Concepts Underlying the Modern Theory Of Dopingmentioning

confidence: 99%

Understanding Doping of Quantum Materials

2021

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Doping mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the enabling step in the electronic and optoelectronic revolutions. The recent emergence of a class of "Quantum Materials", where uniquely quantum interactions between the components produce specific behaviors such as topological insulation, unusual magnetism, superconductivity, spin-orbit-induced and magnetically-induced spin splitting, polaron formation, and transparency of electrical conductors, pointed attention to a range of doping-related phenomena associated with chemical classes that differ from the traditional semiconductors. These include widegap oxides, compounds containing open-shell d electrons, and compounds made of heavy elements yet having significant band gaps. The atomistic electronic structure theory of doping that has been developed over the past two decades in the sub-field of semiconductor physics has recently been extended and applied to quantum materials. The present review focuses on explaining the main concepts needed for a basic understanding of the doping phenomenology and indeed peculiarities in quantum materials from the perspective of condensed matter theory, with the hope of forging bridges to the chemists that have enabled the synthesis of some of the most interesting compounds in this field.

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Section: Doping Concepts Underlying the Modern Theory Of Dopingmentioning

confidence: 99%

Understanding Doping of Quantum Materials

2021

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“…The supercell scheme (cubic supercells containing 64 and 216 atoms will be considered), the very effective hybrid B3LYP [ 21,22 ] functional, an all electron Gaussian type basis set and the CRYSTAL code have been used. As outlined previously, [ 23–28 ] the B3LYP hybrid functional, with 20% nonlocal exact exchange, leads to a proper description of (electronic) spin polarization, and accurate vibrational spectra.…”

Section: Introductionmentioning

confidence: 99%

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

et al. 2020

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The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy (C s V and C s SiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C i s , with i = 1-3. The simple substitutional case, C s , is the common first member of the three sets. All these defects show important, very characteristic features in their IR spectrum. One or two C related peaks dominate the spectra: at 596 cm −1 for C s (and C s SiV, the second neighbor vacancy is not shifting the C s peak), at 705 and 716 cm −1 for C s V, at 537 cm −1 for C 2 s and C 3 s (with additional peaks at 522, 655 and 689 for the latter only), at 607 and 624 cm −1 , 601 and 643 cm −1 , and 629 cm −1 for SiC 2 s , SiC 3 s , and SiC 4 s , respectively. Comparison with experiment allows to attribute many observed peaks to one of the C substitutional defects. Observed peaks above 720 cm −1 must be attributed to interstitial C or more complicated defects. K E Y W O R D Sab initio calculation, IR and Raman spectra, silicon, substitutional carbon defect

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“…Point defects, ubiquitous in materials, influence their electrical and optical properties. First principles electronic structure calculations have proven to be vital in understanding and predicting the role of defects [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18]. Defect engineering to enhance or suppress certain characteristics of materials often rely on such simulations for inputs [19,20,21,22,23,24,25].…”

Section: Introductionmentioning

confidence: 99%

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

Naik

Jain

2018

Computer Physics Communications

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Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the contributions from the spurious long-range interaction between the defect and its periodic images. To this effect, the CoFFEE code implements the Freysoldt-Neugebauer-Van de Walle (FNV) correction scheme. The corrections can be applied to charged defects in a complete range of material shapes and size: bulk, slab (or two-dimensional), wires and nanoribbons. The code is written in Python and features MPI parallelization and optimizations using the Cython package for slow steps.

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Point defects, impurities, and small hole polarons inGdTiO3

Cited by 23 publications

References 44 publications

Understanding Doping of Quantum Materials

Understanding Doping of Quantum Materials

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

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