Basic Elements of Crystallography

Szwacki, N. Gonzalez; Szwacka, T.

doi:10.1201/b21371

Cited by 9 publications

(15 citation statements)

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“…S2 †) so that it could be used as a benchmark to compare the bonding nature of Li and O in the optimized models. 48 The calculated Li-O distances of (Table S4 †).…”

Section: Effect Of Microporous Graphene On Adsorption Of S Speciesmentioning

confidence: 99%

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

et al. 2018

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“…S2 †) so that it could be used as a benchmark to compare the bonding nature of Li and O in the optimized models. 48 The calculated Li-O distances of (Table S4 †).…”

Section: Effect Of Microporous Graphene On Adsorption Of S Speciesmentioning

confidence: 99%

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

et al. 2018

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“…In the following stability discussion the potential-dependent total energy is compared for the extension of the motifs to high-symmetric unary-type 3D lattices, namely the five basic arrangements sc, bcc, fcc, hcp, and diamond as well as the hp symmetry as a sixth representative. With the exception of double hexagonal close-packed (dhcp) symmetry for some elements of the lanthanides and actinides, this set makes up the vast majority of elemental crystal structures of metals and noble gases (about 83%) that comply with isotropic interactions [27]. For reasons of completeness the diamond-type of structure is included in this comparison, although it is a consequence of non-isotropic covalent bonding.…”

Section: Stability Of Unary Structuresmentioning

confidence: 99%

Harmonic Principles of Elemental Crystals—From Atomic Interaction to Fundamental Symmetry

et al. 2018

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The formation of crystals and symmetry on the atomic scale has persistently attracted scientists through the ages. The structure itself and its subtle dependence on boundary conditions is a reflection of three principles: atomic attraction, repulsion, and the limitations in 3D space. This involves a competition between simplicity and high symmetry on the one hand and necessary structural complexity on the other. This work presents a simple atomistic crystal growth model derived for equivalent atoms and a pair potential. It highlights fundamental concepts, most prominently provided by a maximum number of equilibrium distances in the atom's local vicinity, to obtain high symmetric structural motifs, among them the Platonic Solids. In this respect, the harmonically balanced interaction during the atomistic nucleation process may be regarded as origin of symmetry. The minimization of total energy is generalized for 3D periodic structures constituting these motifs. In dependence on the pair potential's short-and long-range characteristics the, by symmetry, rigid lattices relax isotropically within the potential well. The first few coordination shells with lattice-specific fixed distances do not necessarily determine which equilibrium symmetry prevails. A phase diagram calculated on the basis of these few assumptions summarizes stable regions of close-packed fcc and hcp, next to bcc symmetry for predominantly soft short-range and hard long-range interaction. This lattice symmetry, which is evident for alkali metals as well as transition metals of the vanadium and chromium group, cannot be obtained from classical Morse or Lennard-Jones type potentials, but needs the range flexibility within the pair potential.

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“…We have used 8x8x8 K grid (512 K points) in the Brilliuon zone. To find the equilibrium lattice constant, the total energies are computed by changing the volume from 1.05V 0 to 0.60V 0 using Birch of state [19]. This methodology has been used successfully to describe electronic structure of various compounds [20]- [22].…”

Section: Methods Of Calculationmentioning

confidence: 99%

Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds

Paliwal¹,

Srivastava²,

Srivastava³

2016

AMPC

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The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat coefficient , Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.

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Basic Elements of Crystallography

Cited by 9 publications

References 0 publications

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

Harmonic Principles of Elemental Crystals—From Atomic Interaction to Fundamental Symmetry

Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds

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