Electronic structure and thermodynamic properties of LiBC under high pressure

Ai, Qiong; Fu, Zhen‐Guo; Cheng, Yan; Chen, Xiangrong

doi:10.1088/1674-1056/17/7/048

Cited by 7 publications

(1 citation statement)

References 37 publications

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“…Under normal cases, these alloys exist with closed shell ionic coordination in NaCl-type (B1) configuration. Also found to go structural phase transition to CsCl-crystal (B2) structure with pressure which shows metallization phenomena [7][8][9]. Several researchers investigated experimentally and theoretically the physical characteristics of barium chalcogenides [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Mn doped BaS for spintronic and thermoelectric applications

et al. 2022

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In this paper, the first principle investigations are performed to compute the electronic, optical, magnetic and thermoelectric (TE) features of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) alloys by using density functional theory (DFT). The semiconductor behavior of pure BaS and half metallic ferromagnetic (HMF) nature of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) is confirmed by investigating electronic band structure (EBS) with spin-resolved density of states (DOS). The MTot is mainly originated from Mn atom due to the presence of 3d-orbitals. In addition, the optical constants including refractive index, absorption and optical spectrum, reflectivity and dielectric function are analyzed in the span of 0-10 eV. It is found that the studied alloy operate within visible to ultraviolet (UV) energy range. Moreover, the TE properties such as figure of merit (ZT), power factor (PF), electrical and thermal conductivity are also calculated by using the BoltzTrap package. The high values of ZTof Ba1-xMnxS (x= 6.25%, 12.5% and 25%) qualify it for use in TE applications.The outcomes revealed the application of Ba1-xMnxS in spintronic and TE gadgets.

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Section: Introductionmentioning

confidence: 99%

Investigation of Mn doped BaS for spintronic and thermoelectric applications

et al. 2022

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The High‐Pressure Phase of MgB₂C₂

Woerle

Fischbach

Widmer

et al. 2010

Zeitschrift anorg allge chemie

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A high‐pressure modification of MgB2C2 was synthesized and structurally characterized. The compound crystallizes in the orthorhombic space group Pnnm, with the lattice parameters a = 7.19633(3) Å, b = 4.61791(13) Å and c = 2.77714(8) Å. The compound contains heterographene B–C nets, isoelectronic to graphite, just like the ambient pressure modification. The layers are intercalated by magnesium atoms, which are arranged in a chain‐like manner. According to Density Functional Theory (DFT) calculations, the high‐pressure form of MgB2C2 is a semiconductor with a band gap of 1.02 eV. The compound does not undergo a superconducting transition down to 2 K.

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