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Journal ArticleDOI

From ultrasoft pseudopotentials to the projector augmented-wave method

15 Jan 1999-Physical Review B (American Physical Society)-Vol. 59, Iss: 3, pp 1758-1775
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Abstract: The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.
Citations
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Journal ArticleDOI
TL;DR: In this article, the authors demonstrate a spin-coupled valley photocurrent, within an electric double-layer transistor based on WSe2, whose direction and magnitude depend on the degree of circular polarization of the incident radiation and can be further modulated with an external electric field.
Abstract: The valley degree of freedom in layered transition-metal dichalcogenides provides an opportunity to extend the functionalities of spintronics and valleytronics devices. The achievement of spin-coupled valley polarization induced by the non-equilibrium charge-carrier imbalance between two degenerate and inequivalent valleys has been demonstrated theoretically and by optical experiments. However, the generation of a valley and spin current with the valley polarization in transition-metal dichalcogenides remains elusive. Here we demonstrate a spin-coupled valley photocurrent, within an electric-double-layer transistor based on WSe2, whose direction and magnitude depend on the degree of circular polarization of the incident radiation and can be further modulated with an external electric field. This room-temperature generation and electric control of a valley and spin photocurrent provides a new property of electrons in transition-metal dichalcogenide systems, and thereby enables additional degrees of control for quantum-confined spintronic devices. A spin- and valley-polarized photocurrent is generated, in an electric double-layer transistor, with a direction and magnitude that depends on the degree of circular polarization of the incident radiation and on an external electric field.

275 citations

Journal ArticleDOI
TL;DR: The calculated migration energy of He is very low, around 0.06 eV, which indicates that He atoms can be trapped by other He atoms and can explain the formation of He blisters close to the surface of He implanted tungsten.
Abstract: We use state of the art ab initio calculations to obtain the diffusion properties of He in tungsten. The calculated migration energy of He is very low, around 0.06 eV. This value is much lower than the experimental field-ion microscopy results which lead to a migration energy of the order of 0.24-0.32 eV. The reason for this discrepancy is the high propensity for He to form He-He clusters characterized by a very large binding energy of the order of 1 eV. Such a large binding energy indicates that He atoms can be trapped by other He atoms and can explain the formation of He blisters close to the surface of He implanted tungsten.

275 citations

Journal ArticleDOI
TL;DR: First-principles calculations of the native defect landscape highlight the key role of anti-site defects for achieving this, and predict optimal growth conditions to realize maximally resistive topological insulators.
Abstract: Intrinsic topological insulators are realized by alloying Bi2Te3 with Bi2Se3. Angle-resolved photoemission and bulk transport measurements reveal that the Fermi level is readily tuned into the bulk bandgap. First-principles calculations of the native defect landscape highlight the key role of anti-site defects for achieving this, and predict optimal growth conditions to realize maximally resistive topological insulators.

275 citations

Journal ArticleDOI
TL;DR: First principles density functional theory calculations are used to predict the reaction enthalpies for more than 100 destabilization reactions that have not previously been reported, identifying five promising reaction schemes that merit experimental study.
Abstract: Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental wor...

275 citations

Journal ArticleDOI
TL;DR: In this paper, the performance of g-C3N4/BiVO4 was investigated in Z-scheme configuration and the experimental observations were counterchecked with density functional theory simulations.
Abstract: BiVO4 is a considerably promising semiconductor for photoelectrochemical water splitting due to its stability, low cost and moderate band gap. In this research, g-C3N4 was proposed in Z-scheme configuration which boosted the performance of BiVO4 up to four times. The experimental observations were counterchecked with Density Functional Theory (DFT) simulations. A TiO2/BiVO4 heterojunction was developed and its performance was compared with that of g-C3N4/BiVO4. The photocurrent for g-C3N4/BiVO4 was 0.42 mAcm−2 at 1.23 V vs. RHE which was the highest among g-C3N4 based Z-scheme heterojunction devices. Lower charge transfer resistance, higher light absorption and more oxygen vacancy sites were observed for the g-C3N4 based heterojunction. The simulated results attested that g-C3N4 and BiVO4 formed a van der Waals type heterojunction, where an internal electric field facilitated the separation of electron/hole pair at g-C3N4/BiVO4 interface which further restrained the carrier recombination. Both the valence and conduction band edge positions of g-C3N4 and BiVO4 changed with the Fermi energy level. The resulted heterojunction had small effective masses of electrons (0.01 me) and holes (0.10 me) with ideal band edge positions where both CBM and VBM were well above and below the redox potential of water.

275 citations

References
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Book
31 Dec 1993
TL;DR: The linearized augmented planewave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged.
Abstract: With its extreme accuracy and reasonable computational efficiency, the linearized augmented planewave (LAPW) method has emerged as the standard by which density functional calculations for transition metal and rare-earth containing materials are judged. This volume presents a thorough and self-conta

1,150 citations