Two good metals make a semiconductor: A potassium-nickel compound under pressure

Adeleke, Adebayo A.; Stavrou, Elissaios; Adeniyi, Adebayo O.; Wan, Biao; Gou, Huiyang; Yao, Yansun

doi:10.1103/physrevb.102.134120

Cited by 8 publications

(3 citation statements)

References 46 publications

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“…It is clear that, according to the ELF in all cases, H atoms are unlikely to chemically bond with La and Y atoms. Thus, we further investigate the bond characteristics by performing the pCOOP calculations [53][54][55][56] for all materials in question. As a result, the pCOOP calculations for all La-Y-H hydrides are reported in Fig.…”

Section: (B) and (C)mentioning

confidence: 99%

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion

et al. 2022

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Section: (B) and (C)mentioning

confidence: 99%

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion

et al. 2022

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“…It is noteworthy that for 3D compounds, AuRb and AuCs in the B2 structure have been known as semiconductors 38 , although both Rb and Cs are metallic elements. Recently, Adeleke et al have predicted that at high pressure K 2 is a semiconductor with an indirect bandgap of 0.65 eV, which is due to a Peierls gap opening 39 . It will be interesting to study which 2D compounds including two metallic elements may exhibit a semiconducting property.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Ono¹

2021

Preprint

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Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical stability of 2D AX in the BHC structure, where A = Cu, Ag, and Au and X is a metallic element in the periodic table, is systematically studied by calculating phonon dispersions from first-principles. Among 135 AX, more than 50 AX are identified to be dynamically stable. In addition, (i) a relationship between the dynamical stability and the formation energy, (ii) a correlation of dynamical stability between different constituents A, (iii) a trend of lattice parameters, and (iv) electronic and magnetic properties are discussed. Furthermore, a stable phase of B11-type AuZr is predicted based on both the result (ii) and the stability relationship between 2D and three-dimensional structures. The present findings stimulate future studies exploring physics and chemistry of 2D intermetallic compounds.

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“…Pressure can change the energy orders and population of atomic orbitals, which leads to chemical bonds at otherwise inaccessible orbitals [1,2]. For example, at high pressure, K and Cs exhibit behaviors of transition metals due to the population of their d-orbital [34][35][36][37]. Transition metal Fe on the other hand becomes an oxidant that is strong enough to oxidize Xe [38].…”

Section: Introductionmentioning

confidence: 99%

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics

Yao

2022

J. Phys.: Condens. Matter

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In recent years, theoretical studies have moved from a traditionally supporting role to a more proactive role in the research of phase transitions at high pressures. In many cases, theoretical prediction leads the experimental exploration. This is largely owing to the rapid progress of computer power and theoretical methods, particularly the structure prediction methods tailored for high-pressure applications. This review introduces commonly used structure searching techniques based on static and dynamic approaches, their applicability in studying phase transitions at high pressure, and new developments made toward predicting complex crystalline phases. Successful landmark studies for each method are discussed, with an emphasis on elemental solids and their behaviors under high pressure. The review concludes with a perspective on outstanding challenges and opportunities in the field.

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Two good metals make a semiconductor: A potassium-nickel compound under pressure

Cited by 8 publications

References 46 publications

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics

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Two good metals make a semiconductor: A potassium-nickel compound under pressure

Cited by 8 publications

References 46 publications

Lattice dynamic stability and electronic structures of ternary hydrides La1−xYxH3via first-principles cluster expansion

Lattice dynamic stability and electronic structures of ternary hydrides La1−xYxH3via first-principles cluster expansion

Comprehensive search for buckled honeycomb binary compounds based on noble metals (Cu, Ag, and Au)

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics

Contact Info

Product

Resources

About

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion

Lattice dynamic stability and electronic structures of ternary hydrides La_1−xY_xH₃via first-principles cluster expansion