Electronic and structural properties of alkaline-earth oxides under high pressure

Gopalakrishnan, Kailash; Palanivel, B.; Rajagopalan, M.

doi:10.1103/physrevb.52.4

Cited by 87 publications

(36 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The majority of available theoretical calculations predict a p-bandwidth value within 2-3 eV [9,11,12,13,14,15,16,17,5,18,52]. Our previous calculations [52] give a range from 2.61 to 2.88 eV, which is close to the present, raw LMTO result.…”

Section: P-bandsupporting

confidence: 73%

See 1 more Smart Citation

Electronic band structure of calcium oxide

Bolorizadeh

Sashin

Kheifets³

et al. 2004

Journal of Electron Spectroscopy and Related Phenomena

View full text Add to dashboard Cite

Abstract. We employed electron momentum spectroscopy (EMS) to measure the bulk electronic structure of calcium oxide. We extracted the electron momentum density (EMD), density of occupied states (DOS), band dispersions, bandwidths and intervalence bandgaps from the data. The results are compared with calculations based on the full potential linear muffin-tin orbital (FP-LMTO) approximation. While the bandwidths of 0.6 ± 0.2 eV and 1.2 ± 0.1 eV for the s-and p-bands, respectively, and their dispersions agree well with the LMTO calculation, the relative intensity of the two bands is at odds with the theory. The measured intervalence bandgap at the Γ-point of 16.5 ± 0.2 eV is larger by 2.1 eV than that from the LMTO calculation. The experimental bandwidth of the Ca 3p semi-core level of 0.7 ± 0.1 eV agrees with the LMTO prediction. The measured bandgap between this level and the s-band is 3.6 ± 0.2 eV. The Ca 3s-3p level splitting is in excellent agreement with the literature.

show abstract

Section: P-bandsupporting

confidence: 73%

“…A number of band structure calculations on CaO have been carried out by various theoretical approaches [8,9,10,11,12,13,14,15,16,17,18,19,20]. At the same time experimental data on the subject are quite limited.…”

Section: Introductionmentioning

confidence: 99%

Electronic band structure of calcium oxide

Bolorizadeh

Sashin

Kheifets³

et al. 2004

Journal of Electron Spectroscopy and Related Phenomena

View full text Add to dashboard Cite

show abstract

“…The difference in free energy between two phases of predicted pressures [10][11][12][13][14][15][16][17][18]. Correspondingly, first principle computer simulations have been increasingly employed for exploring various properties of the Earths materials under the geophysical relevant conditions.…”

Section: Potential Model and Methods Of Calculationsmentioning

confidence: 99%

“…Their expressions [34] are given below for reference. The compressibility is well known to be given by (12) in terms of molecular force constants (13) where Ф kk' SR (r) is the short range nearest neighbor (k≠k') part of Ф (r) given by the last three terms in Eqs. 3 and 4.…”

mentioning

confidence: 99%

Role of temperature in the numerical analysis of CaO under high pressure

Bhardwaj

Singh

2010

Open Chemistry

View full text Add to dashboard Cite

Abstract:In this paper we focus on the elastic and thermodynamic properties of the B1 phase of CaO by using the modified TBP model, including the role of temperature. We have successfully obtained the phase transition pressure and volume change at different temperatures. In addition elastic constants and bulk modulus of B1 phase of CaO at different temperatures are discussed. Our results are comparable with the previous ones at high temperatures and pressures. The thermodynamical properties of the B1 phase of CaO are also predicted.

show abstract

“…Îäíàêî áîëüøàÿ ÷àñòü òàêèõ ðàáîò ïîñâÿ-ùåíà îêñèäàì [12][13][14][15][16] è ñóëüôèäàì [17][18][19][20]. Õàëüêîãåíèäû áàðèÿ èçó÷àëèñü â [21].…”

Section: çîííûå ñòðóêòóðû õàëüêîãåíèäîâ ù¸ëî÷íîçåìåëüíûõ ìåòàëëîâunclassified

The Metallization of Alkaline-Earth Chalcogenides Under Pressure

Pozhivatenko¹

2014

SEMST

View full text Add to dashboard Cite

ÀííîòàöèÿÌÅÒÀËËÈÇÀÖÈß ÕÀËÜÊÎÃÅÍÈÄÎÂ ÙÅËÎ×ÍÎÇÅÌÅËÜÍÛÕ ÌÅÒÀËËÎÂ ÏÎÄ ÄÀÂËÅÍÈÅÌ Â. Â. ÏîaeèâàòåíêîÏðîâåäåíû îöåíî÷íûå ðàñ÷åòû äàâëåíèé ìåòàëëèçàöèè â õàëüêîãåíèäàõ ùåëî÷íîçå-ìåëüíûõ ìåòàëëîâ, áàçèðóþùèåñÿ íà ïðèáëèaeåíèè ëîêàëüíîé ïëîòíîñòè è èñïîëüçóþ-ùèå â êà÷åñòâå ïîäãîíêè êîíñòðóèðîâàíèå ïîïðàâîê â ïîòåíöèàë ïîñðåäñòâîì ýëåêòðîí-íîé ïëîòíîñòè, ïîëó÷åííîé â ñàìîñîãëàñîâàííîì ðàñ÷åòå â ðàìêàõ ïðèáëèaeåíèÿ ëîêàëü-íîé ïëîòíîñòè.Êëþ÷åâûå ñëîâà: õàëüêîãåíèäû ùåëî÷íîçåìåëüíûõ ìåòàëëîâ, ïðèáëèaeåíèå ëîêàëüíîé ïëîòíîñòè, ñîõðàíÿþùèé íîðìó ïñåâäîïîòåíöèàë, ïîïðàâêè ñàìîäåéñòâèÿ. Àíîòàö³ÿ ÌÅÒÀË²ÇÀÖ²ß ÕÀËÜÊÎÃÅÍ²Ä²Â ËÓAEÍÎÇÅÌÅËÜÍÈÕ ÌÅÒÀË²Â Ï²Ä ÒÈÑÊÎÌ Â. Â. ÏîaeèâàòåíêîÏðîâåäåíî îö³íî÷í³ ðîçðàõóíêè òèñê³â ìåòàë³çàö³¿ ó õàëüêîãåí³äàõ ëóaeíîçåìåëüíèõ ìå-òàë³â, ÿê³ áàçóþòüñÿ íà íàáëèaeåíí³ ëîêàëüíî¿ ãóñòèíè ³ âèêîðèñòîâóþòü ó ÿêîñò³ ï³äãîíêè êîíñòðóþâàííÿ ïîïðàâîê â ïîòåíö³àë ÷åðåç åëåêòðîííó ãóñòèíó, ÿêà îäåðaeàíà ó ñàìîóçãî-äaeåíîìó ðîçðàõóíêó â ðàìêàõ íàáëèaeåííÿ ëîêàëüíî¿ ãóñòèíè Êëþ÷îâ³ ñëîâà: õàëüêîãåí³äè ëóaeíîçåìåëüíèõ ìåòàë³â, íàáëèaeåííÿ ëîêàëüíî¿ ãóñòèíè, çáåð³ãàþ÷èé íîðìó ïñåâäîïîòåíö³àë, ïîïðàâêè ñàìîä³¿. Â. Â. Ïîaeèâàòåíêî

show abstract

Electronic and structural properties of alkaline-earth oxides under high pressure

Cited by 87 publications

References 22 publications

Electronic band structure of calcium oxide

Electronic band structure of calcium oxide

Role of temperature in the numerical analysis of CaO under high pressure

The Metallization of Alkaline-Earth Chalcogenides Under Pressure

Contact Info

Product

Resources

About